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PUBCHEM-ZINC00963600

 MMsINC code: MMs02745497
Type: Neutral
Formula: C18H18F3N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(ccc1)C(F)(F)F)C1CC1)C(OCC)=O
InChI:   InChI=1/C18H18F3N3O3S/c1-2-27-16(25)14-10-28-15(23-14)9-24(13-6-7-13)17(26)22-12-5-3-4-11(8-12)18(19,20)21/h3-5,8,10,13H,2,6-7,9H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=88.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.42 g/mol  logS: -4.26234  SlogP: 5.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117441  Sterimol/B1: 2.39664  Sterimol/B2: 3.01785  Sterimol/B3: 4.90462
  Sterimol/B4: 10.4122  Sterimol/L: 15.2076 
 
 Surface and Volume Properties
  Accessible surface: 662.293  Positive charged surface: 348.768  Negative charged surface: 313.525  Volume: 349.875
  Hydrophobic surface: 423.865  Hydrophilic surface: 238.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.