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CHEMSTAR-ZINC02132551

 MMsINC code: MMs01080307
Type: Neutral
Formula: C19H17N5O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c
c2)cc1
InChI:   InChI=1/C19H17N5O7S/c1-30-17-11-16(21-19(22-17)31-2)23-32(28,29)15-9-5-13(6-10-15)20-18(25)12-3-7-14(8-4-12)24(26)27/h3-11H,1-2H3,(H,20,25)(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.439 g/mol  logS: -6.03482  SlogP: 2.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592869  Sterimol/B1: 2.28501  Sterimol/B2: 2.6311  Sterimol/B3: 6.11506
  Sterimol/B4: 8.84062  Sterimol/L: 20.0608 
 
 Surface and Volume Properties
  Accessible surface: 693.356  Positive charged surface: 386.053  Negative charged surface: 307.303  Volume: 379
  Hydrophobic surface: 441.492  Hydrophilic surface: 251.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.