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CHEMBRIDGE-ZINC01070197

 MMsINC code: MMs00657987
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-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3319 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: 0.116494  Sterimol/B1: 2.7926  Sterimol/B2: 3.51639  Sterimol/B3: 4.85975
  Sterimol/B4: 9.10319  Sterimol/L: 15.3687 
 
 Surface and Volume Properties
  Accessible surface: 599.923  Positive charged surface: 347.24  Negative charged surface: 252.683  Volume: 330.875
  Hydrophobic surface: 487.948  Hydrophilic surface: 111.975
 
 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.