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PUBCHEM-ZINC05139882

 MMsINC code: MMs03211773
Type: Neutral
Formula: C14H15N3O4S
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2cc(OCC)c(N)cc2)ccc1
InChI:   InChI=1/C14H15N3O4S/c1-2-21-14-9-11(6-7-13(14)15)17-16-10-4-3-5-12(8-10)22(18,19)20/h3-9H,2,15H2,1H3,(H,18,19,20)/b17-16+

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Potential Energy
Epot(MMFF94)=65.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.357 g/mol  logS: -3.42622  SlogP: 2.7639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107398  Sterimol/B1: 2.6757  Sterimol/B2: 2.79733  Sterimol/B3: 2.9188
  Sterimol/B4: 7.28973  Sterimol/L: 17.1637 
 
 Surface and Volume Properties
  Accessible surface: 563.994  Positive charged surface: 315.588  Negative charged surface: 248.406  Volume: 278.75
  Hydrophobic surface: 361.009  Hydrophilic surface: 202.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03211774
PUBCHEM-ZINC05139882