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PUBCHEM-ZINC03086382

 MMsINC code: MMs02991830
Type: Neutral
Formula: C9H12N4O4S
SMILES:   S(=O)(=O)(NNC(=O)N)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C9H12N4O4S/c1-6(14)11-7-2-4-8(5-3-7)18(16,17)13-12-9(10)15/h2-5,13H,1H3,(H,11,14)(H3,10,12,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.285 g/mol  logS: -1.94665  SlogP: -0.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455384  Sterimol/B1: 2.30506  Sterimol/B2: 3.7975  Sterimol/B3: 4.2177
  Sterimol/B4: 4.81024  Sterimol/L: 15.6159 
 
 Surface and Volume Properties
  Accessible surface: 468.057  Positive charged surface: 251.888  Negative charged surface: 216.169  Volume: 220.75
  Hydrophobic surface: 205.432  Hydrophilic surface: 262.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.