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COMGENEX-ZINC06873886

 MMsINC code: MMs01220560
Type: Neutral
Formula: C18H19F2N3O2S
SMILES:   s1cccc1C1=NOC(C1)CN(Cc1ccc(F)cc1F)C(=O)NCC
InChI:   InChI=1/C18H19F2N3O2S/c1-2-21-18(24)23(10-12-5-6-13(19)8-15(12)20)11-14-9-16(22-25-14)17-4-3-7-26-17/h3-8,14H,2,9-11H2,1H3,(H,21,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.431 g/mol  logS: -4.34764  SlogP: 4.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578236  Sterimol/B1: 2.50815  Sterimol/B2: 2.56996  Sterimol/B3: 4.72599
  Sterimol/B4: 9.43099  Sterimol/L: 17.7573 
 
 Surface and Volume Properties
  Accessible surface: 618.745  Positive charged surface: 343.879  Negative charged surface: 274.866  Volume: 340.125
  Hydrophobic surface: 536.956  Hydrophilic surface: 81.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.