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CHEMBLOCK-ZINC00098934

 MMsINC code: MMs00497418
Type: Neutral
Formula: C15H10ClN3S2
SMILES:   Clc1cc(ccc1)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H10ClN3S2/c16-11-5-3-4-10(8-11)9-20-14-17-18-15-19(14)12-6-1-2-7-13(12)21-15/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.851 g/mol  logS: -7.03237  SlogP: 4.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605034  Sterimol/B1: 2.50868  Sterimol/B2: 3.66745  Sterimol/B3: 4.68847
  Sterimol/B4: 7.47382  Sterimol/L: 15.5885 
 
 Surface and Volume Properties
  Accessible surface: 530.385  Positive charged surface: 209.906  Negative charged surface: 320.478  Volume: 284.375
  Hydrophobic surface: 439.372  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.