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PUBCHEM-ZINC05773897

 MMsINC code: MMs03382315
Type: Neutral
Formula: C19H21N3S2
SMILES:   s1c2c(nc(SCc3ccccc3)nc2NC2CCCCC2)cc1
InChI:   InChI=1/C19H21N3S2/c1-3-7-14(8-4-1)13-24-19-21-16-11-12-23-17(16)18(22-19)20-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=28.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.53 g/mol  logS: -6.72687  SlogP: 5.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636709  Sterimol/B1: 2.79059  Sterimol/B2: 3.60633  Sterimol/B3: 3.67122
  Sterimol/B4: 9.97708  Sterimol/L: 16.6444 
 
 Surface and Volume Properties
  Accessible surface: 633.267  Positive charged surface: 385.457  Negative charged surface: 247.811  Volume: 340.5
  Hydrophobic surface: 558.234  Hydrophilic surface: 75.033
 
 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.