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NCID-ZINC05538899

 MMsINC code: MMs02471027
Type: Neutral
Formula: C30H31N3O9S
SMILES:   S(OCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NC(OCc1c
cccc1)=O)cc2)(=O)(=O)C
InChI:   InChI=1/C30H31N3O9S/c1-38-25-13-19-12-23(32-26(19)28(40-3)27(25)39-2)29(34)33-15-20(17-42-43(4,36)37)22-11-10-21(14-24(22)33)31-30(35)41-16-18-8-6-5-7-9-18/h5-14,20,32H,15-17H2,1-4H3,(H,31,35)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.656 g/mol  logS: -6.31381  SlogP: 4.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334998  Sterimol/B1: 2.02982  Sterimol/B2: 3.83012  Sterimol/B3: 4.30427
  Sterimol/B4: 13.4835  Sterimol/L: 24.637 
 
 Surface and Volume Properties
  Accessible surface: 949.897  Positive charged surface: 619.921  Negative charged surface: 324.278  Volume: 537.25
  Hydrophobic surface: 748.792  Hydrophilic surface: 201.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.