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ENAMINE-ZINC02356104

 MMsINC code: MMs01250254
Type: Neutral
Formula: C19H17N3S2
SMILES:   s1cccc1-c1nnc(SCc2c3c(ccc2)cccc3)n1CC
InChI:   InChI=1/C19H17N3S2/c1-2-22-18(17-11-6-12-23-17)20-21-19(22)24-13-15-9-5-8-14-7-3-4-10-16(14)15/h3-12H,2,13H2,1H3

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Potential Energy
Epot(MMFF94)=67.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -7.78173  SlogP: 6.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699365  Sterimol/B1: 2.33134  Sterimol/B2: 2.46532  Sterimol/B3: 4.95063
  Sterimol/B4: 7.22421  Sterimol/L: 18.0109 
 
 Surface and Volume Properties
  Accessible surface: 592.594  Positive charged surface: 309.342  Negative charged surface: 273.49  Volume: 331.75
  Hydrophobic surface: 506.631  Hydrophilic surface: 85.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.