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IFLAB-ZINC05299398

 MMsINC code: MMs02089766
Type: Neutral
Formula: C13H7Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1ncnc2sccc12
InChI:   InChI=1/C13H7Cl2N3OS/c14-7-1-2-8(10(15)5-7)12(19)18-11-9-3-4-20-13(9)17-6-16-11/h1-6H,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=61.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.191 g/mol  logS: -6.3025  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.006e-07  Sterimol/B1: 2.18482  Sterimol/B2: 2.18518  Sterimol/B3: 3.17174
  Sterimol/B4: 6.54217  Sterimol/L: 15.7497 
 
 Surface and Volume Properties
  Accessible surface: 491.161  Positive charged surface: 187.006  Negative charged surface: 298.591  Volume: 257.875
  Hydrophobic surface: 392.957  Hydrophilic surface: 98.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.