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ENAMINE-ZINC06943622

 MMsINC code: MMs01715578
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S(C1CCCCC1=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C12H12N2O3S/c15-8-4-1-2-6-10(8)18-12-14-13-11(17-12)9-5-3-7-16-9/h3,5,7,10H,1-2,4,6H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -5.50992  SlogP: 2.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311598  Sterimol/B1: 2.8927  Sterimol/B2: 3.24667  Sterimol/B3: 3.30918
  Sterimol/B4: 4.56088  Sterimol/L: 15.6105 
 
 Surface and Volume Properties
  Accessible surface: 469.578  Positive charged surface: 247.338  Negative charged surface: 222.24  Volume: 231.5
  Hydrophobic surface: 332.794  Hydrophilic surface: 136.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.