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IBS-ZINC06665162

 MMsINC code: MMs01964209
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S(=O)(=O)(NCCc1nc2cc([N+](=O)[O-])ccc2n1C)c1ccccc1
InChI:   InChI=1/C16H16N4O4S/c1-19-15-8-7-12(20(21)22)11-14(15)18-16(19)9-10-17-25(23,24)13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -3.98799  SlogP: 2.36167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08096  Sterimol/B1: 2.20429  Sterimol/B2: 2.85155  Sterimol/B3: 4.63092
  Sterimol/B4: 8.03838  Sterimol/L: 16.4548 
 
 Surface and Volume Properties
  Accessible surface: 589.038  Positive charged surface: 302.132  Negative charged surface: 286.906  Volume: 311.125
  Hydrophobic surface: 401.785  Hydrophilic surface: 187.253
 
 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.