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IBS-ZINC02324690

 MMsINC code: MMs01832582
Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1ccc(cc1)CC1S\C(\NC1=O)=N/N=C/c1sccc1
InChI:   InChI=1/C15H12ClN3OS2/c16-11-5-3-10(4-6-11)8-13-14(20)18-15(22-13)19-17-9-12-2-1-7-21-12/h1-7,9,13H,8H2,(H,18,19,20)/b17-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -5.81934  SlogP: 3.56567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227967  Sterimol/B1: 2.8171  Sterimol/B2: 3.1874  Sterimol/B3: 4.94895
  Sterimol/B4: 7.22372  Sterimol/L: 16.5405 
 
 Surface and Volume Properties
  Accessible surface: 579.136  Positive charged surface: 261.646  Negative charged surface: 317.491  Volume: 298.625
  Hydrophobic surface: 434.678  Hydrophilic surface: 144.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.