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OTAVA-ZINC00972017

 MMsINC code: MMs02558709
Type: Neutral
Formula: C18H16ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2C)C)c2c(cccc2)c1O
InChI:   InChI=1/C18H16ClNO3S/c1-11-7-8-17(12(2)9-11)24(22,23)20-16-10-15(19)18(21)14-6-4-3-5-13(14)16/h3-10,20-21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.849 g/mol  logS: -5.93133  SlogP: 4.61644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327994  Sterimol/B1: 2.31391  Sterimol/B2: 5.25921  Sterimol/B3: 5.56505
  Sterimol/B4: 7.37768  Sterimol/L: 12.3815 
 
 Surface and Volume Properties
  Accessible surface: 551.597  Positive charged surface: 261.193  Negative charged surface: 280.988  Volume: 314.625
  Hydrophobic surface: 443.756  Hydrophilic surface: 107.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.