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APOLLO-ZINC00165036

 MMsINC code: MMs00047609
Type: Neutral
Formula: C10H9ClN2OS
SMILES:   Clc1ccc(cc1)CSCc1ncon1
InChI:   InChI=1/C10H9ClN2OS/c11-9-3-1-8(2-4-9)5-15-6-10-12-7-14-13-10/h1-4,7H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.714 g/mol  logS: -3.9657  SlogP: 3.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834173  Sterimol/B1: 2.46432  Sterimol/B2: 3.3561  Sterimol/B3: 3.60846
  Sterimol/B4: 4.97172  Sterimol/L: 15.2812 
 
 Surface and Volume Properties
  Accessible surface: 444.818  Positive charged surface: 222.463  Negative charged surface: 222.355  Volume: 207.75
  Hydrophobic surface: 312.213  Hydrophilic surface: 132.605
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.