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NIH-ZINC00610238

 MMsINC code: MMs02522016
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-/m0/s1

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Potential Energy
Epot(MMFF94)=15.8584 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: 0.217112  Sterimol/B1: 2.64512  Sterimol/B2: 4.34124  Sterimol/B3: 4.43147
  Sterimol/B4: 4.8663  Sterimol/L: 10.9978 
 
 Surface and Volume Properties
  Accessible surface: 410.66  Positive charged surface: 217.126  Negative charged surface: 193.534  Volume: 199.125
  Hydrophobic surface: 217.513  Hydrophilic surface: 193.147
 
 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.