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ENAMINE-ZINC05403563

 MMsINC code: MMs01610156
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1cccc1CNC(=O)CN1/C(/SCC1=O)=C/C(OCC)=O
InChI:   InChI=1/C14H16N2O4S2/c1-2-20-14(19)6-13-16(12(18)9-22-13)8-11(17)15-7-10-4-3-5-21-10/h3-6H,2,7-9H2,1H3,(H,15,17)/b13-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.90769  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423717  Sterimol/B1: 1.969  Sterimol/B2: 3.00709  Sterimol/B3: 3.25098
  Sterimol/B4: 10.1293  Sterimol/L: 16.3908 
 
 Surface and Volume Properties
  Accessible surface: 590.283  Positive charged surface: 339.93  Negative charged surface: 250.353  Volume: 298.875
  Hydrophobic surface: 404.801  Hydrophilic surface: 185.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.