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NCID-ZINC01720029

 MMsINC code: MMs02345026
Type: Neutral
Formula: C12H11NO2S
SMILES:   S1C(C(=O)C)(C)C(=O)N=C1c1ccccc1
InChI:   InChI=1/C12H11NO2S/c1-8(14)12(2)11(15)13-10(16-12)9-6-4-3-5-7-9/h3-7H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -4.03447  SlogP: 2.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130395  Sterimol/B1: 2.10372  Sterimol/B2: 2.23968  Sterimol/B3: 4.64978
  Sterimol/B4: 5.69006  Sterimol/L: 13.2357 
 
 Surface and Volume Properties
  Accessible surface: 431.718  Positive charged surface: 212.072  Negative charged surface: 219.646  Volume: 215.5
  Hydrophobic surface: 308.223  Hydrophilic surface: 123.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.