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CHEMBRIDGE-ZINC04819250

 MMsINC code: MMs00791282
Type: Neutral
Formula: C10H10N2S
SMILES:   S(CC#Cc1ccccc1)C(N)=N
InChI:   InChI=1/C10H10N2S/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H3,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.56699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -3.81384  SlogP: 1.66478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00436568  Sterimol/B1: 2.37387  Sterimol/B2: 2.37624  Sterimol/B3: 3.56467
  Sterimol/B4: 4.03163  Sterimol/L: 15.108 
 
 Surface and Volume Properties
  Accessible surface: 428.843  Positive charged surface: 234.838  Negative charged surface: 194.004  Volume: 191
  Hydrophobic surface: 246.711  Hydrophilic surface: 182.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.