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ENAMINE-ZINC03183694

 MMsINC code: MMs01298605
Type: Ionized
Formula: C20H17F2N2O3S2-
SMILES:   S(C(F)F)c1ccc(cc1)-c1oc(cc1)\C=N\CCc1ccc(S(=O)([O-])=[NH])cc
1
InChI:   InChI=1/C20H17F2N2O3S2/c21-20(22)28-17-6-3-15(4-7-17)19-10-5-16(27-19)13-24-12-11-14-1-8-18(9-2-14)29(23,25)26/h1-10,13,20H,11-12H2,(H-,23,25,26)/q-1/b24-13+

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Potential Energy
Epot(MMFF94)=65.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.495 g/mol  logS: -6.81815  SlogP: 5.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242993  Sterimol/B1: 2.43691  Sterimol/B2: 4.5993  Sterimol/B3: 4.86285
  Sterimol/B4: 6.13296  Sterimol/L: 22.3464 
 
 Surface and Volume Properties
  Accessible surface: 711.144  Positive charged surface: 339.516  Negative charged surface: 371.628  Volume: 374.25
  Hydrophobic surface: 470.181  Hydrophilic surface: 240.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01298604
ENAMINE-ZINC03183694