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IBS-ZINC02383677

 MMsINC code: MMs01848297
Type: Neutral
Formula: C14H11F3N4O4S
SMILES:   s1cccc1C(=O)NC1(C2=C(NC1=O)N(C)C(=O)N(C)C2=O)C(F)(F)F
InChI:   InChI=1/C14H11F3N4O4S/c1-20-8-7(10(23)21(2)12(20)25)13(11(24)18-8,14(15,16)17)19-9(22)6-4-3-5-26-6/h3-5H,1-2H3,(H,18,24)(H,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.326 g/mol  logS: -3.71696  SlogP: 1.0641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.296887  Sterimol/B1: 2.35056  Sterimol/B2: 5.14179  Sterimol/B3: 5.20789
  Sterimol/B4: 6.86432  Sterimol/L: 13.8243 
 
 Surface and Volume Properties
  Accessible surface: 535.83  Positive charged surface: 263.817  Negative charged surface: 272.013  Volume: 289.875
  Hydrophobic surface: 317.812  Hydrophilic surface: 218.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.