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ENAMINE-ZINC05506052

 MMsINC code: MMs01617900
Type: Neutral
Formula: C13H12N2O3S
SMILES:   s1c2c(nc1COC(=O)C1NC(=O)CC1)cccc2
InChI:   InChI=1/C13H12N2O3S/c16-11-6-5-9(14-11)13(17)18-7-12-15-8-3-1-2-4-10(8)19-12/h1-4,9H,5-7H2,(H,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -2.68864  SlogP: 1.8845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494198  Sterimol/B1: 2.6763  Sterimol/B2: 3.19139  Sterimol/B3: 4.32461
  Sterimol/B4: 4.56884  Sterimol/L: 16.5422 
 
 Surface and Volume Properties
  Accessible surface: 504.979  Positive charged surface: 285.006  Negative charged surface: 219.973  Volume: 241.875
  Hydrophobic surface: 362.181  Hydrophilic surface: 142.798
 
 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.