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ENAMINE-ZINC03250855

 MMsINC code: MMs01330565
Type: Neutral
Formula: C17H14N4S2
SMILES:   s1c2cc(Nc3ncnc4sc5CCCc5c34)ccc2nc1C
InChI:   InChI=1/C17H14N4S2/c1-9-20-12-6-5-10(7-14(12)22-9)21-16-15-11-3-2-4-13(11)23-17(15)19-8-18-16/h5-8H,2-4H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=84.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -5.73524  SlogP: 4.84166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276566  Sterimol/B1: 2.60991  Sterimol/B2: 3.4458  Sterimol/B3: 4.36591
  Sterimol/B4: 5.3857  Sterimol/L: 17.1773 
 
 Surface and Volume Properties
  Accessible surface: 560.833  Positive charged surface: 336.406  Negative charged surface: 219.281  Volume: 303.75
  Hydrophobic surface: 469.913  Hydrophilic surface: 90.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.