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MAYBRIDGE-ZINC00138088

MMsINC code: MMs02138787

Type: Neutral
Formula: C15H11ClN2S2
SMILES:   Clc1ccc(cc1)-c1scc(n1)CSc1ncccc1
InChI:   InChI=1/C15H11ClN2S2/c16-12-6-4-11(5-7-12)15-18-13(10-20-15)9-19-14-3-1-2-8-17-14/h1-8,10H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.852 g/mol  logS: -5.6698  SlogP: 5.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416942  Sterimol/B1: 2.95355  Sterimol/B2: 3.57596  Sterimol/B3: 4.76424
  Sterimol/B4: 5.7815  Sterimol/L: 18.1047 
 
 Surface and Volume Properties
  Accessible surface: 552.381  Positive charged surface: 262.934  Negative charged surface: 289.447  Volume: 282.375
  Hydrophobic surface: 492.696  Hydrophilic surface: 59.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.