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AURORAFEINCHEMIE-ZINC06664320

 MMsINC code: MMs00477344
Type: Neutral
Formula: C20H20F3N3OS
SMILES:   S(CCC(NC(=O)Cc1cc(ccc1)C(F)(F)F)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H20F3N3OS/c1-28-10-9-17(19-25-15-7-2-3-8-16(15)26-19)24-18(27)12-13-5-4-6-14(11-13)20(21,22)23/h2-8,11,17H,9-10,12H2,1H3,(H,24,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.46 g/mol  logS: -5.8621  SlogP: 5.14177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441346  Sterimol/B1: 2.48235  Sterimol/B2: 3.45268  Sterimol/B3: 3.60831
  Sterimol/B4: 9.2197  Sterimol/L: 18.7965 
 
 Surface and Volume Properties
  Accessible surface: 645.757  Positive charged surface: 333.228  Negative charged surface: 312.529  Volume: 361
  Hydrophobic surface: 456.887  Hydrophilic surface: 188.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.