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COMGENEX-ZINC04711039

 MMsINC code: MMs01154156
Type: Ionized
Formula: C20H23FN3OS+
SMILES:   s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C20H22FN3OS/c21-17-5-3-15(4-6-17)14-24-18(13-16-7-12-26-20(16)24)19(25)22-8-11-23-9-1-2-10-23/h3-7,12-13H,1-2,8-11,14H2,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.488 g/mol  logS: -4.77485  SlogP: 2.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688392  Sterimol/B1: 3.07433  Sterimol/B2: 3.95112  Sterimol/B3: 4.39304
  Sterimol/B4: 8.15683  Sterimol/L: 16.3596 
 
 Surface and Volume Properties
  Accessible surface: 636.365  Positive charged surface: 407.144  Negative charged surface: 223.575  Volume: 357.375
  Hydrophobic surface: 570.21  Hydrophilic surface: 66.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01154155
COMGENEX-ZINC04711039