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CHEMDIV-ZINC04264213

 MMsINC code: MMs00932779
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)NCCSc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14Cl2N2OS/c18-11-5-6-12(14(19)9-11)17(22)20-7-8-23-16-10-21-15-4-2-1-3-13(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)=62.6696 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: 0.00343082  Sterimol/B1: 2.37513  Sterimol/B2: 2.37597  Sterimol/B3: 3.59997
  Sterimol/B4: 5.51779  Sterimol/L: 20.3087 
 
 Surface and Volume Properties
  Accessible surface: 605.841  Positive charged surface: 270.737  Negative charged surface: 329.26  Volume: 318.125
  Hydrophobic surface: 493.143  Hydrophilic surface: 112.698
 
 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.