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ENAMINE-ZINC04516222

 MMsINC code: MMs01545165
Type: Neutral
Formula: C18H18F2N4O2S
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1F)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C18H18F2N4O2S/c1-3-24-17(15-5-4-8-26-15)22-23-18(24)27-10-16(25)21-11(2)13-7-6-12(19)9-14(13)20/h4-9,11H,3,10H2,1-2H3,(H,21,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.43 g/mol  logS: -6.93849  SlogP: 4.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237315  Sterimol/B1: 2.39733  Sterimol/B2: 3.38681  Sterimol/B3: 3.42203
  Sterimol/B4: 7.19277  Sterimol/L: 20.1609 
 
 Surface and Volume Properties
  Accessible surface: 649.854  Positive charged surface: 338.781  Negative charged surface: 311.073  Volume: 345.25
  Hydrophobic surface: 506.893  Hydrophilic surface: 142.961
 
 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.