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COMGENEX-ZINC06801780

 MMsINC code: MMs01211162
Type: Neutral
Formula: C17H15F3N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCNC(=O)C)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C17H15F3N4O2S/c1-10(25)21-7-8-22-15(26)13-9-12-14(17(18,19)20)23-24(16(12)27-13)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=102.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.393 g/mol  logS: -5.49217  SlogP: 3.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155025  Sterimol/B1: 2.66402  Sterimol/B2: 3.05969  Sterimol/B3: 5.08561
  Sterimol/B4: 7.1563  Sterimol/L: 18.6373 
 
 Surface and Volume Properties
  Accessible surface: 631.358  Positive charged surface: 293.247  Negative charged surface: 333.242  Volume: 329.25
  Hydrophobic surface: 415.697  Hydrophilic surface: 215.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.