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ENAMINE-ZINC00081017

 MMsINC code: MMs01223309
Type: Tautomer
Formula: C15H10ClN3S2
SMILES:   ClC=1C=Cc2nc(cn2C=1)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C15H10ClN3S2/c16-10-5-6-14-17-11(8-19(14)7-10)9-20-15-18-12-3-1-2-4-13(12)21-15/h1-8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.851 g/mol  logS: -5.67562  SlogP: 5.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388077  Sterimol/B1: 3.18693  Sterimol/B2: 3.72177  Sterimol/B3: 3.87981
  Sterimol/B4: 4.42874  Sterimol/L: 19.055 
 
 Surface and Volume Properties
  Accessible surface: 554.235  Positive charged surface: 235.527  Negative charged surface: 318.708  Volume: 280.25
  Hydrophobic surface: 446.419  Hydrophilic surface: 107.816
 
 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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Parent related molecule:


MMs01223308
ENAMINE-ZINC00081017