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COMGENEX-ZINC04513666

 MMsINC code: MMs01143873
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   s1c2n(CC)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)c1ccccc1F)C
InChI:   InChI=1/C21H22FN3O2S/c1-3-24-18(12-15-8-11-28-21(15)24)20(27)23-9-10-25(14(2)13-23)19(26)16-6-4-5-7-17(16)22/h4-8,11-12,14H,3,9-10,13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=139.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -5.11282  SlogP: 4.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114893  Sterimol/B1: 2.36491  Sterimol/B2: 4.05339  Sterimol/B3: 5.6472
  Sterimol/B4: 7.66287  Sterimol/L: 15.711 
 
 Surface and Volume Properties
  Accessible surface: 625.852  Positive charged surface: 342.152  Negative charged surface: 278.492  Volume: 368.125
  Hydrophobic surface: 533.779  Hydrophilic surface: 92.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.