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PUBCHEM-ZINC02854935

 MMsINC code: MMs02940515
Type: Neutral
Formula: C19H24N4O7S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CN(S(=O)(=O)C)c2cc([N+](=O)[O-
])ccc2)cc1
InChI:   InChI=1/C19H24N4O7S2/c1-4-21(5-2)32(29,30)18-11-9-15(10-12-18)20-19(24)14-22(31(3,27)28)16-7-6-8-17(13-16)23(25)26/h6-13H,4-5,14H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.554 g/mol  logS: -4.65308  SlogP: 2.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119279  Sterimol/B1: 3.15053  Sterimol/B2: 4.51548  Sterimol/B3: 5.3166
  Sterimol/B4: 6.50215  Sterimol/L: 18.527 
 
 Surface and Volume Properties
  Accessible surface: 713.354  Positive charged surface: 363.313  Negative charged surface: 350.041  Volume: 412.25
  Hydrophobic surface: 440.635  Hydrophilic surface: 272.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.