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CHEMBLOCK-ZINC04602494

 MMsINC code: MMs00561208
Type: Neutral
Formula: C14H11F4N3O3S
SMILES:   s1ccnc1NC(NC(=O)c1ccc(F)cc1)(C(OC)=O)C(F)(F)F
InChI:   InChI=1/C14H11F4N3O3S/c1-24-11(23)13(14(16,17)18,21-12-19-6-7-25-12)20-10(22)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,19,21)(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=100.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.318 g/mol  logS: -4.43528  SlogP: 2.9756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186172  Sterimol/B1: 2.17461  Sterimol/B2: 2.18319  Sterimol/B3: 6.41152
  Sterimol/B4: 8.0377  Sterimol/L: 13.3745 
 
 Surface and Volume Properties
  Accessible surface: 541.035  Positive charged surface: 275.095  Negative charged surface: 265.94  Volume: 286.125
  Hydrophobic surface: 392.502  Hydrophilic surface: 148.533
 
 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.