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ENAMINE-ZINC02647378

 MMsINC code: MMs01273079
Type: Neutral
Formula: C20H18FNO3S
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N/C/1=C\C(=O)C(C)(C)C
InChI:   InChI=1/C20H18FNO3S/c1-20(2,3)17(23)11-18-22-19(24)16(26-18)10-14-8-9-15(25-14)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,22,24)/b16-10-,18-11+

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Potential Energy
Epot(MMFF94)=63.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.432 g/mol  logS: -6.66047  SlogP: 4.7462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220848  Sterimol/B1: 3.62307  Sterimol/B2: 3.62524  Sterimol/B3: 5.88668
  Sterimol/B4: 6.31228  Sterimol/L: 17.6661 
 
 Surface and Volume Properties
  Accessible surface: 629.711  Positive charged surface: 333.581  Negative charged surface: 296.13  Volume: 339.75
  Hydrophobic surface: 462.062  Hydrophilic surface: 167.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01273080
ENAMINE-ZINC02647378