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NCID-ZINC01610567

 MMsINC code: MMs02261403
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(NCCO)c1ccc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C12H18N2O4S/c1-9(2)12(16)14-10-3-5-11(6-4-10)19(17,18)13-7-8-15/h3-6,9,13,15H,7-8H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=31.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -1.63331  SlogP: 0.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698076  Sterimol/B1: 3.29047  Sterimol/B2: 3.50825  Sterimol/B3: 4.6159
  Sterimol/B4: 4.9887  Sterimol/L: 16.1327 
 
 Surface and Volume Properties
  Accessible surface: 519.611  Positive charged surface: 332.345  Negative charged surface: 187.266  Volume: 258.75
  Hydrophobic surface: 316.958  Hydrophilic surface: 202.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.