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NCID-ZINC01625005

 MMsINC code: MMs02271875
Type: Neutral
Formula: C10H10N2S
SMILES:   s1c(-c2ccccc2)c(nc1C)N
InChI:   InChI=1/C10H10N2S/c1-7-12-10(11)9(13-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -2.67412  SlogP: 2.70072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502208  Sterimol/B1: 2.47866  Sterimol/B2: 3.05265  Sterimol/B3: 3.12515
  Sterimol/B4: 4.91764  Sterimol/L: 12.7665 
 
 Surface and Volume Properties
  Accessible surface: 391.374  Positive charged surface: 221.624  Negative charged surface: 169.75  Volume: 184.75
  Hydrophobic surface: 314.564  Hydrophilic surface: 76.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.