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ASINEX-ZINC04949867

 MMsINC code: MMs00410954
Type: Neutral
Formula: C14H13N3O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C14H13N3O6S/c1-10-13(16(18)19)7-12(8-14(10)17(20)21)24(22,23)15-9-11-5-3-2-4-6-11/h2-8,15H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.339 g/mol  logS: -4.73169  SlogP: 2.55632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129462  Sterimol/B1: 2.81167  Sterimol/B2: 5.19665  Sterimol/B3: 5.30675
  Sterimol/B4: 6.19388  Sterimol/L: 15.341 
 
 Surface and Volume Properties
  Accessible surface: 543.544  Positive charged surface: 221.446  Negative charged surface: 322.098  Volume: 283
  Hydrophobic surface: 315.813  Hydrophilic surface: 227.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.