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PUBCHEM-ZINC01070610

 MMsINC code: MMs02763945
Type: Neutral
Formula: C21H25F3N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)Cn2nc(c3CCCCCc23)C(F)(F)F)cc1
InChI:   InChI=1/C21H25F3N4O3S/c22-21(23,24)20-17-6-2-1-3-7-18(17)28(26-20)14-19(29)25-15-8-10-16(11-9-15)32(30,31)27-12-4-5-13-27/h8-11H,1-7,12-14H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.516 g/mol  logS: -4.9908  SlogP: 4.17184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058374  Sterimol/B1: 4.43266  Sterimol/B2: 4.60506  Sterimol/B3: 4.68229
  Sterimol/B4: 5.68374  Sterimol/L: 19.84 
 
 Surface and Volume Properties
  Accessible surface: 712.247  Positive charged surface: 428.903  Negative charged surface: 283.343  Volume: 400
  Hydrophobic surface: 502.12  Hydrophilic surface: 210.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.