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NCID-ZINC00610239

 MMsINC code: MMs02217533
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=O)(NC(C(=O)N)C)c1ccccc1
InChI:   InChI=1/C9H12N2O3S/c1-7(9(10)12)11-15(13,14)8-5-3-2-4-6-8/h2-7,11H,1H3,(H2,10,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.82863  SlogP: -0.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14267  Sterimol/B1: 2.48387  Sterimol/B2: 2.89027  Sterimol/B3: 5.00206
  Sterimol/B4: 5.78519  Sterimol/L: 12.1595 
 
 Surface and Volume Properties
  Accessible surface: 400.069  Positive charged surface: 212.688  Negative charged surface: 187.381  Volume: 197.125
  Hydrophobic surface: 204.337  Hydrophilic surface: 195.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.