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IFLAB-ZINC03073784

 MMsINC code: MMs02005040
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=O)(NCCC(=O)N)c1ccccc1
InChI:   InChI=1/C9H12N2O3S/c10-9(12)6-7-11-15(13,14)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H2,10,12)

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Potential Energy
Epot(MMFF94)=-2.37917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.38334  SlogP: -0.1597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107082  Sterimol/B1: 2.7601  Sterimol/B2: 2.92868  Sterimol/B3: 4.65221
  Sterimol/B4: 6.12167  Sterimol/L: 12.7442 
 
 Surface and Volume Properties
  Accessible surface: 426.858  Positive charged surface: 238.454  Negative charged surface: 188.404  Volume: 198.125
  Hydrophobic surface: 233.532  Hydrophilic surface: 193.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.