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PUBCHEM-ZINC03631724

 MMsINC code: MMs03027793
Type: Neutral
Formula: C14H17Cl2NS
SMILES:   Clc1cc2c(scc2CN(C(C)C)CCCl)cc1
InChI:   InChI=1/C14H17Cl2NS/c1-10(2)17(6-5-15)8-11-9-18-14-4-3-12(16)7-13(11)14/h3-4,7,9-10H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.269 g/mol  logS: -4.91075  SlogP: 5.2703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164703  Sterimol/B1: 2.0826  Sterimol/B2: 4.48879  Sterimol/B3: 5.5433
  Sterimol/B4: 5.90584  Sterimol/L: 12.6212 
 
 Surface and Volume Properties
  Accessible surface: 510.305  Positive charged surface: 215.702  Negative charged surface: 291.283  Volume: 274.375
  Hydrophobic surface: 391.85  Hydrophilic surface: 118.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03027794
PUBCHEM-ZINC03631724