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OTAVA-ZINC00645596

 MMsINC code: MMs02555863
Type: Neutral
Formula: C19H18ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C(C)C)c2c(cccc2)c1O
InChI:   InChI=1/C19H18ClNO3S/c1-12(2)13-7-9-14(10-8-13)25(23,24)21-18-11-17(20)19(22)16-6-4-3-5-15(16)18/h3-12,21-22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -6.8013  SlogP: 5.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248951  Sterimol/B1: 3.74714  Sterimol/B2: 5.40758  Sterimol/B3: 5.67032
  Sterimol/B4: 6.74531  Sterimol/L: 13.7319 
 
 Surface and Volume Properties
  Accessible surface: 590.951  Positive charged surface: 292.248  Negative charged surface: 288.881  Volume: 332.75
  Hydrophobic surface: 435.773  Hydrophilic surface: 155.178
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.