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ENAMINE-ZINC06839567

 MMsINC code: MMs01702236
Type: Neutral
Formula: C17H13N3S2
SMILES:   s1cccc1-c1nc(NCc2sccc2)c2c(n1)cccc2
InChI:   InChI=1/C17H13N3S2/c1-2-7-14-13(6-1)16(18-11-12-5-3-9-21-12)20-17(19-14)15-8-4-10-22-15/h1-10H,11H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=50.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -6.12492  SlogP: 5.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295238  Sterimol/B1: 2.69174  Sterimol/B2: 3.3597  Sterimol/B3: 3.85432
  Sterimol/B4: 10.3207  Sterimol/L: 15.9544 
 
 Surface and Volume Properties
  Accessible surface: 560.831  Positive charged surface: 262.231  Negative charged surface: 293.064  Volume: 297.75
  Hydrophobic surface: 517.188  Hydrophilic surface: 43.643
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.