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PUBCHEM-ZINC05603964

 MMsINC code: MMs03321728
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(O)(=O)(=O)CCNC(=O)Nc1ccccc1
InChI:   InChI=1/C9H12N2O4S/c12-9(10-6-7-16(13,14)15)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=2.29754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -1.44874  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222385  Sterimol/B1: 2.91087  Sterimol/B2: 3.34028  Sterimol/B3: 3.38774
  Sterimol/B4: 4.39911  Sterimol/L: 15.8879 
 
 Surface and Volume Properties
  Accessible surface: 450.122  Positive charged surface: 250.775  Negative charged surface: 199.346  Volume: 203.625
  Hydrophobic surface: 258.228  Hydrophilic surface: 191.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03321729
PUBCHEM-ZINC05603964