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ASINEX-ZINC04298883

 MMsINC code: MMs00323441
Type: Neutral
Formula: C14H16N2O2S
SMILES:   s1c2cc(ccc2nc1N)C(OC1CCCCC1)=O
InChI:   InChI=1/C14H16N2O2S/c15-14-16-11-7-6-9(8-12(11)19-14)13(17)18-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,16)

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Potential Energy
Epot(MMFF94)=31.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.24548  SlogP: 3.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373943  Sterimol/B1: 2.82389  Sterimol/B2: 2.96786  Sterimol/B3: 3.49988
  Sterimol/B4: 4.91882  Sterimol/L: 17.2125 
 
 Surface and Volume Properties
  Accessible surface: 509.414  Positive charged surface: 328.835  Negative charged surface: 180.578  Volume: 256.25
  Hydrophobic surface: 375.804  Hydrophilic surface: 133.61
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.