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PUBCHEM-ZINC04666687

 MMsINC code: MMs03150254
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(NCCN)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C9H12N2O4S/c10-4-5-11-16(14,15)8-3-1-2-7(6-8)9(12)13/h1-3,6,11H,4-5,10H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=11.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.88362  SlogP: -0.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137024  Sterimol/B1: 2.56452  Sterimol/B2: 3.86319  Sterimol/B3: 4.03652
  Sterimol/B4: 6.03506  Sterimol/L: 13.4525 
 
 Surface and Volume Properties
  Accessible surface: 436.134  Positive charged surface: 256.875  Negative charged surface: 179.258  Volume: 205.375
  Hydrophobic surface: 190.677  Hydrophilic surface: 245.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.