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PUBCHEM-ZINC04506457

 MMsINC code: MMs03126543
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C(C)C)C
InChI:   InChI=1/C17H20N4O4S/c1-10(2)20(9-15(22)19-17-18-8-12(4)26-17)16(23)13-6-5-11(3)14(7-13)21(24)25/h5-8,10H,9H2,1-4H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=123.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -4.81133  SlogP: 3.15744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754642  Sterimol/B1: 2.17269  Sterimol/B2: 3.52244  Sterimol/B3: 3.54628
  Sterimol/B4: 10.5984  Sterimol/L: 16.8165 
 
 Surface and Volume Properties
  Accessible surface: 616.946  Positive charged surface: 338.207  Negative charged surface: 278.739  Volume: 335.75
  Hydrophobic surface: 433.12  Hydrophilic surface: 183.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.