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ENAMINE-ZINC00508132

 MMsINC code: MMs01232011
Type: Neutral
Formula: C14H12N4O3S
SMILES:   s1c(nnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C14H12N4O3S/c1-8-16-17-14(22-8)15-11(19)6-7-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5H,6-7H2,1H3,(H,15,17,19)

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Potential Energy
Epot(MMFF94)=35.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -3.74358  SlogP: 1.47132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280645  Sterimol/B1: 3.33098  Sterimol/B2: 3.49005  Sterimol/B3: 3.99508
  Sterimol/B4: 3.99969  Sterimol/L: 18.7516 
 
 Surface and Volume Properties
  Accessible surface: 545.389  Positive charged surface: 286.642  Negative charged surface: 258.746  Volume: 270.5
  Hydrophobic surface: 370.245  Hydrophilic surface: 175.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.