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PUBCHEM-ZINC05929535

 MMsINC code: MMs03448497
Type: Neutral
Formula: C17H16N4O5S
SMILES:   S1C(C)C(=O)N(NC(=O)c2cc([N+](=O)[O-])ccc2N)C1c1ccccc1O
InChI:   InChI=1/C17H16N4O5S/c1-9-16(24)20(17(27-9)11-4-2-3-5-14(11)22)19-15(23)12-8-10(21(25)26)6-7-13(12)18/h2-9,17,22H,18H2,1H3,(H,19,23)/t9-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.404 g/mol  logS: -4.97523  SlogP: 2.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282341  Sterimol/B1: 2.50924  Sterimol/B2: 4.77736  Sterimol/B3: 5.11439
  Sterimol/B4: 9.20861  Sterimol/L: 14.5137 
 
 Surface and Volume Properties
  Accessible surface: 584.195  Positive charged surface: 294.657  Negative charged surface: 289.538  Volume: 326
  Hydrophobic surface: 320.308  Hydrophilic surface: 263.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.