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OTAVA-ZINC05463511

MMsINC code: MMs02597457

Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccc(NC(=O)CSCC(=O)Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C18H19ClN2O2S/c1-2-13-3-7-15(8-4-13)20-17(22)11-24-12-18(23)21-16-9-5-14(19)6-10-16/h3-10H,2,11-12H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -6.29871  SlogP: 4.21277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019172  Sterimol/B1: 2.40269  Sterimol/B2: 3.62319  Sterimol/B3: 3.96378
  Sterimol/B4: 4.61795  Sterimol/L: 22.8788 
 
 Surface and Volume Properties
  Accessible surface: 656.667  Positive charged surface: 365.551  Negative charged surface: 291.116  Volume: 334.625
  Hydrophobic surface: 515.85  Hydrophilic surface: 140.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.