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ASINEX-ZINC05001303

 MMsINC code: MMs00430445
Type: Neutral
Formula: C13H10ClN3OS2
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)N1C(=O)CSC1=N
InChI:   InChI=1/C13H10ClN3OS2/c14-9-3-1-8(2-4-9)5-10-6-16-13(20-10)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2/b15-12-

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Potential Energy
Epot(MMFF94)=42.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.828 g/mol  logS: -5.42724  SlogP: 3.40184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105955  Sterimol/B1: 3.28039  Sterimol/B2: 3.60923  Sterimol/B3: 5.05205
  Sterimol/B4: 5.33141  Sterimol/L: 15.3048 
 
 Surface and Volume Properties
  Accessible surface: 509.66  Positive charged surface: 260.687  Negative charged surface: 248.973  Volume: 266.375
  Hydrophobic surface: 353.4  Hydrophilic surface: 156.26
 
 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.