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PUBCHEM-ZINC00451839

 MMsINC code: MMs02686414
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cc(cc1)C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C12H14N2O3S/c1-7-9(11(15)17-3)10(8-4-5-18-6-8)13-12(16)14(7)2/h4-6,10H,1-3H3,(H,13,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.06532  SlogP: 1.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122409  Sterimol/B1: 2.79222  Sterimol/B2: 3.68903  Sterimol/B3: 3.83391
  Sterimol/B4: 6.76853  Sterimol/L: 11.8701 
 
 Surface and Volume Properties
  Accessible surface: 449.61  Positive charged surface: 287.086  Negative charged surface: 162.524  Volume: 239.875
  Hydrophobic surface: 364.507  Hydrophilic surface: 85.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.