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ENAMINE-ZINC03394088

 MMsINC code: MMs01415567
Type: Neutral
Formula: C16H9N2S2-
SMILES:   s1c2c(nc1-c1cc([S-])nc3c1cccc3)cccc2
InChI:   InChI=1/C16H10N2S2/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19)/p-1

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Potential Energy
Epot(MMFF94)=46.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -6.80723  SlogP: 4.4173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454826  Sterimol/B1: 2.52653  Sterimol/B2: 2.91621  Sterimol/B3: 3.75547
  Sterimol/B4: 8.90436  Sterimol/L: 14.4507 
 
 Surface and Volume Properties
  Accessible surface: 504.834  Positive charged surface: 211.048  Negative charged surface: 288.87  Volume: 264.625
  Hydrophobic surface: 382.098  Hydrophilic surface: 122.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01415568
ENAMINE-ZINC03394088