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ENAMINE-ZINC02726497

 MMsINC code: MMs01286893
Type: Neutral
Formula: C16H14N2O4S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)NCc1occc1)C)=O
InChI:   InChI=1/C16H14N2O4S/c1-10(15(19)17-8-12-3-2-6-21-12)22-16(20)11-4-5-13-14(7-11)23-9-18-13/h2-7,9-10H,8H2,1H3,(H,17,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.47097  SlogP: 3.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394766  Sterimol/B1: 2.31564  Sterimol/B2: 2.31905  Sterimol/B3: 5.22987
  Sterimol/B4: 5.33036  Sterimol/L: 20.0651 
 
 Surface and Volume Properties
  Accessible surface: 584.425  Positive charged surface: 311.029  Negative charged surface: 273.396  Volume: 292.25
  Hydrophobic surface: 416.073  Hydrophilic surface: 168.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.