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CHEMDIV-ZINC02721011

MMsINC code: MMs00886062

Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)NCCSc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14Cl2N2OS/c18-11-5-6-14(19)13(9-11)17(22)20-7-8-23-16-10-21-15-4-2-1-3-12(15)16/h1-6,9-10,21H,7-8H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.10523  SlogP: 4.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034652  Sterimol/B1: 2.37514  Sterimol/B2: 2.37577  Sterimol/B3: 3.59848
  Sterimol/B4: 6.73389  Sterimol/L: 19.2703 
 
 Surface and Volume Properties
  Accessible surface: 605.867  Positive charged surface: 271.053  Negative charged surface: 328.971  Volume: 317.875
  Hydrophobic surface: 493.17  Hydrophilic surface: 112.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.