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IBS-ZINC02094554

 MMsINC code: MMs01783178
Type: Neutral
Formula: C31H30N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1)CCC
C)=O)c1ccc(cc1)C
InChI:   InChI=1/C31H30N2O6S/c1-3-4-7-21-17-30(34)39-29-18-23(12-15-26(21)29)38-31(35)28(16-22-19-32-27-9-6-5-8-25(22)27)33-40(36,37)24-13-10-20(2)11-14-24/h5-6,8-15,17-19,28,32-33H,3-4,7,16H2,1-2H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.655 g/mol  logS: -9.21873  SlogP: 5.46409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124155  Sterimol/B1: 4.13761  Sterimol/B2: 5.58688  Sterimol/B3: 6.25817
  Sterimol/B4: 7.72751  Sterimol/L: 18.8454 
 
 Surface and Volume Properties
  Accessible surface: 853.018  Positive charged surface: 476.354  Negative charged surface: 372.568  Volume: 516
  Hydrophobic surface: 633.31  Hydrophilic surface: 219.708
 
 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.