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ENAMINE-ZINC05894066

 MMsINC code: MMs01644535
Type: Neutral
Formula: C13H14F3N3O5S2
SMILES:   S(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(=O)NC2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C13H14F3N3O5S2/c14-13(15,16)25-9-1-2-10(11(5-9)19(21)22)17-6-12(20)18-8-3-4-26(23,24)7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,20)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.397 g/mol  logS: -4.76627  SlogP: 2.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301071  Sterimol/B1: 3.06735  Sterimol/B2: 3.34241  Sterimol/B3: 3.73194
  Sterimol/B4: 6.62414  Sterimol/L: 18.3556 
 
 Surface and Volume Properties
  Accessible surface: 592.914  Positive charged surface: 234.799  Negative charged surface: 358.114  Volume: 306.125
  Hydrophobic surface: 251.54  Hydrophilic surface: 341.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.