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CHEMBLOCK-ZINC04143446

 MMsINC code: MMs00543637
Type: Neutral
Formula: C15H14F3N3O4S
SMILES:   S(=O)(=O)(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H14F3N3O4S/c16-15(17,18)13-10-11(21(22)23)6-7-14(13)19-8-9-20-26(24,25)12-4-2-1-3-5-12/h1-7,10,19-20H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.354 g/mol  logS: -4.66044  SlogP: 3.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543556  Sterimol/B1: 2.69715  Sterimol/B2: 3.4755  Sterimol/B3: 5.5358
  Sterimol/B4: 6.09375  Sterimol/L: 17.2362 
 
 Surface and Volume Properties
  Accessible surface: 592.75  Positive charged surface: 229.096  Negative charged surface: 363.654  Volume: 303.5
  Hydrophobic surface: 328.577  Hydrophilic surface: 264.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.