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PUBCHEM-ZINC04761102

 MMsINC code: MMs03167261
Type: Neutral
Formula: C15H13Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CC=C)CC(=O)Nc1sccn1
InChI:   InChI=1/C15H13Cl2N3O2S/c1-2-6-20(9-13(21)19-15-18-5-7-23-15)14(22)10-3-4-11(16)12(17)8-10/h2-5,7-8H,1,6,9H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.26 g/mol  logS: -4.85763  SlogP: 3.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911655  Sterimol/B1: 2.097  Sterimol/B2: 3.18017  Sterimol/B3: 3.62416
  Sterimol/B4: 11.125  Sterimol/L: 14.2616 
 
 Surface and Volume Properties
  Accessible surface: 563.336  Positive charged surface: 263.014  Negative charged surface: 300.321  Volume: 308.75
  Hydrophobic surface: 428.398  Hydrophilic surface: 134.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.