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CHEMBRIDGE-ZINC01070195

 MMsINC code: MMs00657986
Type: Neutral
Formula: C18H18FN3O3S
SMILES:   s1cccc1CN1C(CC(=O)NCC)C(=O)N(c2ccc(F)cc2)C1=O
InChI:   InChI=1/C18H18FN3O3S/c1-2-20-16(23)10-15-17(24)22(13-7-5-12(19)6-8-13)18(25)21(15)11-14-4-3-9-26-14/h3-9,15H,2,10-11H2,1H3,(H,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.00361  SlogP: 3.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085761  Sterimol/B1: 3.40785  Sterimol/B2: 3.97764  Sterimol/B3: 5.85593
  Sterimol/B4: 8.37423  Sterimol/L: 15.4813 
 
 Surface and Volume Properties
  Accessible surface: 616.919  Positive charged surface: 347.239  Negative charged surface: 269.68  Volume: 333.5
  Hydrophobic surface: 504.555  Hydrophilic surface: 112.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.