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MAYBRIDGE-ZINC04366605

 MMsINC code: MMs02171615
Type: Neutral
Formula: C15H18F3N3O4S
SMILES:   S(=O)(=O)(NNC(=O)C1(O)C2CCN(C1)CC2)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C15H18F3N3O4S/c16-15(17,18)11-1-3-12(4-2-11)26(24,25)20-19-13(22)14(23)9-21-7-5-10(14)6-8-21/h1-4,10,20,23H,5-9H2,(H,19,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=126.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.386 g/mol  logS: -3.31944  SlogP: 0.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926471  Sterimol/B1: 3.00676  Sterimol/B2: 4.78921  Sterimol/B3: 4.979
  Sterimol/B4: 5.24484  Sterimol/L: 15.7058 
 
 Surface and Volume Properties
  Accessible surface: 566.886  Positive charged surface: 298.454  Negative charged surface: 268.432  Volume: 310.5
  Hydrophobic surface: 324.414  Hydrophilic surface: 242.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02171616
MAYBRIDGE-ZINC04366605