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PUBCHEM-ZINC04906017

 MMsINC code: MMs03182679
Type: Neutral
Formula: C9H9Cl2NS
SMILES:   Clc1cc(Cl)ccc1C1SCCN1
InChI:   InChI=1/C9H9Cl2NS/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5,9,12H,3-4H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.15 g/mol  logS: -3.61541  SlogP: 3.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770939  Sterimol/B1: 2.5446  Sterimol/B2: 3.04314  Sterimol/B3: 3.64566
  Sterimol/B4: 6.46414  Sterimol/L: 12.3272 
 
 Surface and Volume Properties
  Accessible surface: 399.045  Positive charged surface: 178.495  Negative charged surface: 220.549  Volume: 196
  Hydrophobic surface: 341.798  Hydrophilic surface: 57.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.