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ASINEX-ZINC04861468

 MMsINC code: MMs00388150
Type: Neutral
Formula: C17H20FN5O3S
SMILES:   S(CC(=O)N(CCOC)CCOC)c1nc2[nH]c3c(cc(F)cc3)c2nn1
InChI:   InChI=1/C17H20FN5O3S/c1-25-7-5-23(6-8-26-2)14(24)10-27-17-20-16-15(21-22-17)12-9-11(18)3-4-13(12)19-16/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=90.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.42042  SlogP: 1.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529735  Sterimol/B1: 2.37717  Sterimol/B2: 3.07848  Sterimol/B3: 4.4009
  Sterimol/B4: 9.42252  Sterimol/L: 18.7161 
 
 Surface and Volume Properties
  Accessible surface: 656.751  Positive charged surface: 456.447  Negative charged surface: 194.815  Volume: 347.25
  Hydrophobic surface: 509.356  Hydrophilic surface: 147.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.