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PUBCHEM-ZINC04565624

 MMsINC code: MMs03134878
Type: Neutral
Formula: C16H22N4O7S
SMILES:   S(OC1C(OC)C(NC(=O)c2ccccc2)C(OC1CN=[N+]=[N-])OC)(=O)(=O)C
InChI:   InChI=1/C16H22N4O7S/c1-24-14-12(19-15(21)10-7-5-4-6-8-10)16(25-2)26-11(9-18-20-17)13(14)27-28(3,22)23/h4-8,11-14,16H,9H2,1-3H3,(H,19,21)/t11-,12+,13+,14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=106.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.439 g/mol  logS: -2.52035  SlogP: 0.8264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.378364  Sterimol/B1: 2.06405  Sterimol/B2: 3.7177  Sterimol/B3: 7.69928
  Sterimol/B4: 8.41319  Sterimol/L: 16.0463 
 
 Surface and Volume Properties
  Accessible surface: 612.188  Positive charged surface: 377.545  Negative charged surface: 234.644  Volume: 351.75
  Hydrophobic surface: 446.549  Hydrophilic surface: 165.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.