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CHEMBLOCK-ZINC04575589

 MMsINC code: MMs00557929
Type: Neutral
Formula: C16H18N4O5S
SMILES:   S(=O)(=O)(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H18N4O5S/c1-12(21)19-14-4-8-16(9-5-14)26(24,25)18-11-10-17-13-2-6-15(7-3-13)20(22)23/h2-9,17-18H,10-11H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.409 g/mol  logS: -3.81334  SlogP: 1.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452869  Sterimol/B1: 2.47627  Sterimol/B2: 2.69585  Sterimol/B3: 4.56965
  Sterimol/B4: 7.88532  Sterimol/L: 20.3985 
 
 Surface and Volume Properties
  Accessible surface: 632.122  Positive charged surface: 324.364  Negative charged surface: 307.758  Volume: 325.75
  Hydrophobic surface: 396.424  Hydrophilic surface: 235.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.