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NIH-ZINC04278260

 MMsINC code: MMs02533796
Type: Neutral
Formula: C14H13N3O2S
SMILES:   s1c2c(nc1/C(=C(/O)\N1CCOCC1)/C#N)cccc2
InChI:   InChI=1/C14H13N3O2S/c15-9-10(14(18)17-5-7-19-8-6-17)13-16-11-3-1-2-4-12(11)20-13/h1-4,18H,5-8H2/b14-10-

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Potential Energy
Epot(MMFF94)=80.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -2.68756  SlogP: 2.37868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591495  Sterimol/B1: 3.62793  Sterimol/B2: 3.65601  Sterimol/B3: 4.61562
  Sterimol/B4: 4.64922  Sterimol/L: 15.3296 
 
 Surface and Volume Properties
  Accessible surface: 501.27  Positive charged surface: 319.753  Negative charged surface: 181.517  Volume: 260.5
  Hydrophobic surface: 366.065  Hydrophilic surface: 135.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.