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PUBCHEM-ZINC02054651

 MMsINC code: MMs02867003
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C1N=C(C)C(NC1=O)C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-17-12(16)9-7(2)13-10(11(15)14-9)8-5-4-6-18-8/h4-6,9-10H,3H2,1-2H3,(H,14,15)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=87.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.65538  SlogP: 1.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728223  Sterimol/B1: 2.47798  Sterimol/B2: 3.81515  Sterimol/B3: 4.18441
  Sterimol/B4: 4.50396  Sterimol/L: 15.5527 
 
 Surface and Volume Properties
  Accessible surface: 488.312  Positive charged surface: 284.895  Negative charged surface: 203.417  Volume: 242.75
  Hydrophobic surface: 364.153  Hydrophilic surface: 124.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.