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COMGENEX-ZINC06724039

 MMsINC code: MMs01194784
Type: Neutral
Formula: C20H26FN3O3S
SMILES:   S(=O)(=O)(N(Cc1cc(N)ccc1N(C)C)CC1OCCC1)c1ccc(F)cc1
InChI:   InChI=1/C20H26FN3O3S/c1-23(2)20-10-7-17(22)12-15(20)13-24(14-18-4-3-11-27-18)28(25,26)19-8-5-16(21)6-9-19/h5-10,12,18H,3-4,11,13-14,22H2,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -3.70463  SlogP: 3.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151117  Sterimol/B1: 3.7836  Sterimol/B2: 3.85575  Sterimol/B3: 4.55768
  Sterimol/B4: 8.18653  Sterimol/L: 14.2016 
 
 Surface and Volume Properties
  Accessible surface: 594.338  Positive charged surface: 405.023  Negative charged surface: 189.315  Volume: 372.25
  Hydrophobic surface: 502.884  Hydrophilic surface: 91.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.