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CHEMDIV-ZINC04710347

 MMsINC code: MMs00943159
Type: Ionized
Formula: C20H32FN2O3S+
SMILES:   S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C20H31FN2O3S/c1-16-12-17(2)14-23(13-16)10-5-9-22-20(24)8-11-27(25,26)15-18-6-3-4-7-19(18)21/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,24)/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.551 g/mol  logS: -3.05204  SlogP: 1.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450052  Sterimol/B1: 2.20975  Sterimol/B2: 2.38669  Sterimol/B3: 6.06507
  Sterimol/B4: 7.30309  Sterimol/L: 21.9234 
 
 Surface and Volume Properties
  Accessible surface: 720.715  Positive charged surface: 501.004  Negative charged surface: 219.711  Volume: 391.625
  Hydrophobic surface: 565.455  Hydrophilic surface: 155.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00943158
CHEMDIV-ZINC04710347