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CHEMBRIDGE-ZINC04865765

 MMsINC code: MMs00804979
Type: Neutral
Formula: C12H11N3S
SMILES:   s1c2ncc3CCCCc3c2c(N)c1C#N
InChI:   InChI=1/C12H11N3S/c13-5-9-11(14)10-8-4-2-1-3-7(8)6-15-12(10)16-9/h6H,1-4,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.307 g/mol  logS: -4.17919  SlogP: 2.62892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436642  Sterimol/B1: 2.26027  Sterimol/B2: 2.90537  Sterimol/B3: 2.99676
  Sterimol/B4: 6.59686  Sterimol/L: 13.1829 
 
 Surface and Volume Properties
  Accessible surface: 411.286  Positive charged surface: 253.339  Negative charged surface: 152.557  Volume: 213
  Hydrophobic surface: 271.186  Hydrophilic surface: 140.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.