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ENAMINE-ZINC04947740

 MMsINC code: MMs01568556
Type: Neutral
Formula: C18H17F2N3O3S
SMILES:   S(CC(=O)c1cc(ccc1OC(F)F)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H17F2N3O3S/c1-10-4-5-15(26-17(19)20)13(8-10)14(24)9-27-18-22-21-16(23(18)3)12-6-7-25-11(12)2/h4-8,17H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.414 g/mol  logS: -6.80565  SlogP: 5.04744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023763  Sterimol/B1: 1.98746  Sterimol/B2: 2.68038  Sterimol/B3: 4.25663
  Sterimol/B4: 8.67767  Sterimol/L: 18.2651 
 
 Surface and Volume Properties
  Accessible surface: 635.293  Positive charged surface: 340.713  Negative charged surface: 294.58  Volume: 340.375
  Hydrophobic surface: 446.368  Hydrophilic surface: 188.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.