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OTAVA-ZINC01925308

 MMsINC code: MMs02568032
Type: Neutral
Formula: C31H33ClN2O6S
SMILES:   Clc1cc2c(OC(=C(OCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)C2=O)c2ccc
(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C31H33ClN2O6S/c1-6-34(7-2)41(37,38)24-15-13-23(14-16-24)33-27(35)19-39-30-28(36)25-18-22(32)12-17-26(25)40-29(30)20-8-10-21(11-9-20)31(3,4)5/h8-18H,6-7,19H2,1-5H3,(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.132 g/mol  logS: -9.95318  SlogP: 6.2672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562638  Sterimol/B1: 2.17927  Sterimol/B2: 6.43518  Sterimol/B3: 8.22563
  Sterimol/B4: 8.79133  Sterimol/L: 21.601 
 
 Surface and Volume Properties
  Accessible surface: 921.109  Positive charged surface: 522.495  Negative charged surface: 398.614  Volume: 546.625
  Hydrophobic surface: 697.338  Hydrophilic surface: 223.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.