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ENAMINE-ZINC03351147

 MMsINC code: MMs01389682
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H14N2O4S/c16-13(17)9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)20(18,19)14-12/h1-4,9H,5-8H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=42.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.22594  SlogP: 0.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717846  Sterimol/B1: 2.53836  Sterimol/B2: 3.32513  Sterimol/B3: 4.08028
  Sterimol/B4: 6.9647  Sterimol/L: 14.0369 
 
 Surface and Volume Properties
  Accessible surface: 476.148  Positive charged surface: 264.435  Negative charged surface: 211.714  Volume: 245.75
  Hydrophobic surface: 276.91  Hydrophilic surface: 199.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01389683
ENAMINE-ZINC03351147