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ENAMINE-ZINC03506945

 MMsINC code: MMs01480303
Type: Neutral
Formula: C11H9ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC#N)n1C
InChI:   InChI=1/C11H9ClN4S/c1-16-10(8-2-4-9(12)5-3-8)14-15-11(16)17-7-6-13/h2-5H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.74 g/mol  logS: -5.29785  SlogP: 3.11038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141429  Sterimol/B1: 1.969  Sterimol/B2: 2.1071  Sterimol/B3: 2.8255
  Sterimol/B4: 5.9172  Sterimol/L: 17.2321 
 
 Surface and Volume Properties
  Accessible surface: 463.17  Positive charged surface: 221.761  Negative charged surface: 241.409  Volume: 233.5
  Hydrophobic surface: 300.537  Hydrophilic surface: 162.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.