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ENAMINE-ZINC02608271

 MMsINC code: MMs01252277
Type: Neutral
Formula: C14H11N2O3S-
SMILES:   s1c2c(CCC2)c(C(=O)[O-])c1NC(=O)c1cccnc1
InChI:   InChI=1/C14H12N2O3S/c17-12(8-3-2-6-15-7-8)16-13-11(14(18)19)9-4-1-5-10(9)20-13/h2-3,6-7H,1,4-5H2,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=52.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.86518  SlogP: 1.24754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180571  Sterimol/B1: 2.46447  Sterimol/B2: 3.09126  Sterimol/B3: 3.1834
  Sterimol/B4: 5.64823  Sterimol/L: 15.6943 
 
 Surface and Volume Properties
  Accessible surface: 481.484  Positive charged surface: 298.763  Negative charged surface: 182.721  Volume: 248.125
  Hydrophobic surface: 353.519  Hydrophilic surface: 127.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01252278
ENAMINE-ZINC02608271