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OTAVA-ZINC05485825

 MMsINC code: MMs02598324
Type: Neutral
Formula: C19H20ClNO3S
SMILES:   Clc1ccc(NC(=O)CSCc2ccc(cc2)C(OCCC)=O)cc1
InChI:   InChI=1/C19H20ClNO3S/c1-2-11-24-19(23)15-5-3-14(4-6-15)12-25-13-18(22)21-17-9-7-16(20)8-10-17/h3-10H,2,11-13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.892 g/mol  logS: -5.99175  SlogP: 5.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264472  Sterimol/B1: 3.35808  Sterimol/B2: 3.43787  Sterimol/B3: 4.05901
  Sterimol/B4: 6.0969  Sterimol/L: 23.0856 
 
 Surface and Volume Properties
  Accessible surface: 683.683  Positive charged surface: 390.495  Negative charged surface: 293.189  Volume: 351.125
  Hydrophobic surface: 547.143  Hydrophilic surface: 136.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.