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IFLAB-ZINC01744552

 MMsINC code: MMs01985342
Type: Neutral
Formula: C19H20F3N2OS+
SMILES:   s1cccc1C1(O)[N+](=C2N(C1)CCCCC2)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H20F3N2OS/c20-19(21,22)14-6-4-7-15(12-14)24-17-9-2-1-3-10-23(17)13-18(24,25)16-8-5-11-26-16/h4-8,11-12,25H,1-3,9-10,13H2/q+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=103.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.442 g/mol  logS: -4.71482  SlogP: 5.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246106  Sterimol/B1: 2.53145  Sterimol/B2: 3.70781  Sterimol/B3: 5.99321
  Sterimol/B4: 8.21336  Sterimol/L: 13.4431 
 
 Surface and Volume Properties
  Accessible surface: 570.113  Positive charged surface: 313.916  Negative charged surface: 256.198  Volume: 336.5
  Hydrophobic surface: 430.752  Hydrophilic surface: 139.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.