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MAYBRIDGE-ZINC00159669

 MMsINC code: MMs02143849
Type: Neutral
Formula: C15H11ClN4S
SMILES:   Clc1ccc(cc1)\C=N\N1C(=NNC1=S)c1ccccc1
InChI:   InChI=1/C15H11ClN4S/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h1-10H,(H,19,21)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.8 g/mol  logS: -5.8039  SlogP: 3.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163787  Sterimol/B1: 2.17661  Sterimol/B2: 2.48859  Sterimol/B3: 2.54106
  Sterimol/B4: 8.87356  Sterimol/L: 15.2595 
 
 Surface and Volume Properties
  Accessible surface: 527.005  Positive charged surface: 216.255  Negative charged surface: 310.75  Volume: 278.875
  Hydrophobic surface: 376.641  Hydrophilic surface: 150.364
 
 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.