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PUBCHEM-ZINC00445659

 MMsINC code: MMs02684969
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cc(cc1)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-4-5-18-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.49852  SlogP: 2.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121793  Sterimol/B1: 2.94938  Sterimol/B2: 3.72691  Sterimol/B3: 4.55898
  Sterimol/B4: 6.0903  Sterimol/L: 12.2432 
 
 Surface and Volume Properties
  Accessible surface: 445.609  Positive charged surface: 253.932  Negative charged surface: 191.678  Volume: 237.25
  Hydrophobic surface: 309.709  Hydrophilic surface: 135.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.