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IBS-ZINC02150741

 MMsINC code: MMs01795837
Type: Neutral
Formula: C31H30N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1c2c(OC(=O)C=C2CCC)cc(c
1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C31H30N2O6S/c1-4-7-21-17-29(34)38-27-14-20(3)15-28(30(21)27)39-31(35)26(16-22-18-32-25-9-6-5-8-24(22)25)33-40(36,37)23-12-10-19(2)11-13-23/h5-6,8-15,17-18,26,32-33H,4,7,16H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.655 g/mol  logS: -9.17743  SlogP: 5.38241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213201  Sterimol/B1: 2.44535  Sterimol/B2: 6.80123  Sterimol/B3: 7.45868
  Sterimol/B4: 8.44785  Sterimol/L: 16.9314 
 
 Surface and Volume Properties
  Accessible surface: 752.495  Positive charged surface: 412.249  Negative charged surface: 337.349  Volume: 515.625
  Hydrophobic surface: 555.051  Hydrophilic surface: 197.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.