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ENAMINE-ZINC04601645

 MMsINC code: MMs01550381
Type: Neutral
Formula: C15H11N3S2
SMILES:   s1cccc1-c1nc(SC(C#N)C)c2c(n1)cccc2
InChI:   InChI=1/C15H11N3S2/c1-10(9-16)20-15-11-5-2-3-6-12(11)17-14(18-15)13-7-4-8-19-13/h2-8,10H,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -6.47987  SlogP: 4.36248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341817  Sterimol/B1: 2.30644  Sterimol/B2: 3.65619  Sterimol/B3: 4.90691
  Sterimol/B4: 8.27451  Sterimol/L: 13.3696 
 
 Surface and Volume Properties
  Accessible surface: 513.727  Positive charged surface: 229.114  Negative charged surface: 278.649  Volume: 270.375
  Hydrophobic surface: 364.122  Hydrophilic surface: 149.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.