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ENAMINE-ZINC00628729

 MMsINC code: MMs01234291
Type: Neutral
Formula: C15H9Cl2N3S2
SMILES:   Clc1cc(ccc1Cl)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H9Cl2N3S2/c16-10-6-5-9(7-11(10)17)8-21-14-18-19-15-20(14)12-3-1-2-4-13(12)22-15/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.296 g/mol  logS: -7.76666  SlogP: 5.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596616  Sterimol/B1: 2.50548  Sterimol/B2: 3.66721  Sterimol/B3: 4.69114
  Sterimol/B4: 7.48817  Sterimol/L: 16.6911 
 
 Surface and Volume Properties
  Accessible surface: 551.169  Positive charged surface: 193.829  Negative charged surface: 357.341  Volume: 296.75
  Hydrophobic surface: 460.156  Hydrophilic surface: 91.013
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.