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ASINEX-ZINC00780921

 MMsINC code: MMs00160755
Type: Neutral
Formula: C18H17FN4O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C18H17FN4O4S2/c1-23(2)29(25,26)15-9-7-14(8-10-15)20-16(24)11-28-18-22-21-17(27-18)12-3-5-13(19)6-4-12/h3-10H,11H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=72.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -7.18002  SlogP: 2.8568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182021  Sterimol/B1: 3.0821  Sterimol/B2: 3.26928  Sterimol/B3: 4.4887
  Sterimol/B4: 4.66792  Sterimol/L: 23.6178 
 
 Surface and Volume Properties
  Accessible surface: 685.036  Positive charged surface: 379.124  Negative charged surface: 305.912  Volume: 364.375
  Hydrophobic surface: 479.155  Hydrophilic surface: 205.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.