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IBS-ZINC01204108

 MMsINC code: MMs01762517
Type: Neutral
Formula: C17H11F3N4O2S
SMILES:   s1cccc1CNC(=O)c1c2n(nc1)C(=CC(=N2)c1occc1)C(F)(F)F
InChI:   InChI=1/C17H11F3N4O2S/c18-17(19,20)14-7-12(13-4-1-5-26-13)23-15-11(9-22-24(14)15)16(25)21-8-10-3-2-6-27-10/h1-7,9H,8H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.361 g/mol  logS: -5.5252  SlogP: 4.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213224  Sterimol/B1: 2.55991  Sterimol/B2: 3.35421  Sterimol/B3: 3.85472
  Sterimol/B4: 9.12145  Sterimol/L: 18.2641 
 
 Surface and Volume Properties
  Accessible surface: 605.698  Positive charged surface: 251.696  Negative charged surface: 354.002  Volume: 316.75
  Hydrophobic surface: 428.628  Hydrophilic surface: 177.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.