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ASINEX-ZINC01330229

 MMsINC code: MMs00237121
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccc(N(C(=O)c2sc(cc2)C)CC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C19H21ClN2O2S/c1-13-6-11-17(25-13)19(24)22(16-9-7-14(20)8-10-16)12-18(23)21-15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -5.23172  SlogP: 4.41552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787674  Sterimol/B1: 2.61992  Sterimol/B2: 2.72847  Sterimol/B3: 4.00505
  Sterimol/B4: 10.2691  Sterimol/L: 15.1599 
 
 Surface and Volume Properties
  Accessible surface: 608.984  Positive charged surface: 343.508  Negative charged surface: 265.476  Volume: 342.625
  Hydrophobic surface: 554.143  Hydrophilic surface: 54.841
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.