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CHEMBLOCK-ZINC02491223

 MMsINC code: MMs00532110
Type: Neutral
Formula: C9H10N2S
SMILES:   S(CC#C)c1nc(cc(n1)C)C
InChI:   InChI=1/C9H10N2S/c1-4-5-12-9-10-7(2)6-8(3)11-9/h1,6H,5H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.64174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -3.45631  SlogP: 1.81875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247377  Sterimol/B1: 1.969  Sterimol/B2: 2.51212  Sterimol/B3: 2.51338
  Sterimol/B4: 6.95443  Sterimol/L: 13.4929 
 
 Surface and Volume Properties
  Accessible surface: 405.589  Positive charged surface: 215.014  Negative charged surface: 190.575  Volume: 181.625
  Hydrophobic surface: 320.444  Hydrophilic surface: 85.145
 
 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.