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PUBCHEM-ZINC02037108

 MMsINC code: MMs02861674
Type: Neutral
Formula: C9H14N2O3S
SMILES:   S(=O)(=O)(NCC(O)C)c1ccc(N)cc1
InChI:   InChI=1/C9H14N2O3S/c1-7(12)6-11-15(13,14)9-4-2-8(10)3-5-9/h2-5,7,11-12H,6,10H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.288 g/mol  logS: -1.06841  SlogP: -0.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100408  Sterimol/B1: 2.18549  Sterimol/B2: 2.78907  Sterimol/B3: 4.40156
  Sterimol/B4: 6.64971  Sterimol/L: 12.9656 
 
 Surface and Volume Properties
  Accessible surface: 435.249  Positive charged surface: 263.875  Negative charged surface: 171.374  Volume: 202.375
  Hydrophobic surface: 225.272  Hydrophilic surface: 209.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.