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PUBCHEM-ZINC00028371

 MMsINC code: MMs02627184
Type: Neutral
Formula: C13H14ClN3S
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1)N1CCCC1
InChI:   InChI=1/C13H14ClN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.795 g/mol  logS: -4.54118  SlogP: 3.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234832  Sterimol/B1: 2.65263  Sterimol/B2: 3.01798  Sterimol/B3: 3.02035
  Sterimol/B4: 5.20233  Sterimol/L: 16.7802 
 
 Surface and Volume Properties
  Accessible surface: 494.597  Positive charged surface: 284.641  Negative charged surface: 209.956  Volume: 255
  Hydrophobic surface: 412.484  Hydrophilic surface: 82.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.