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COMGENEX-ZINC04796433

 MMsINC code: MMs01161971
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O2S/c1-3-4-5-6-13-22-21(25)19-15-18(20-8-7-14-27-20)23-24(19)16-9-11-17(26-2)12-10-16/h7-12,14-15H,3-6,13H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=66.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.98059  SlogP: 4.9195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202977  Sterimol/B1: 2.83317  Sterimol/B2: 3.30787  Sterimol/B3: 7.33074
  Sterimol/B4: 9.31532  Sterimol/L: 18.9499 
 
 Surface and Volume Properties
  Accessible surface: 716.009  Positive charged surface: 462.738  Negative charged surface: 253.27  Volume: 380.375
  Hydrophobic surface: 629.755  Hydrophilic surface: 86.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.