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IBS-ZINC00495390

 MMsINC code: MMs01739735
Type: Neutral
Formula: C11H12N2O2S
SMILES:   S=C1NC(C(O)C)C(=O)N1c1ccccc1
InChI:   InChI=1/C11H12N2O2S/c1-7(14)9-10(15)13(11(16)12-9)8-5-3-2-4-6-8/h2-7,9,14H,1H3,(H,12,16)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -3.21798  SlogP: 0.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985195  Sterimol/B1: 3.03167  Sterimol/B2: 3.97776  Sterimol/B3: 4.28528
  Sterimol/B4: 4.33794  Sterimol/L: 13.3224 
 
 Surface and Volume Properties
  Accessible surface: 431.951  Positive charged surface: 228.896  Negative charged surface: 203.054  Volume: 213.875
  Hydrophobic surface: 251.161  Hydrophilic surface: 180.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.