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ENAMINE-ZINC03306755

 MMsINC code: MMs01361575
Type: Neutral
Formula: C20H22FN3O5S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChI:   InChI=1/C20H22FN3O5S2/c21-15-6-5-12(31(27,28)24-7-9-29-10-8-24)11-14(15)19(26)23-20-17(18(22)25)13-3-1-2-4-16(13)30-20/h5-6,11H,1-4,7-10H2,(H2,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=86.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.542 g/mol  logS: -5.16083  SlogP: 2.13804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458536  Sterimol/B1: 3.4276  Sterimol/B2: 3.49224  Sterimol/B3: 3.93846
  Sterimol/B4: 7.93596  Sterimol/L: 18.8921 
 
 Surface and Volume Properties
  Accessible surface: 685.562  Positive charged surface: 444.888  Negative charged surface: 240.673  Volume: 390.25
  Hydrophobic surface: 499.735  Hydrophilic surface: 185.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.