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COMGENEX-ZINC04874214

 MMsINC code: MMs01164654
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CCCOCC)C
InChI:   InChI=1/C22H25N3O3S/c1-3-28-13-7-12-25(14-20(26)24-22-23-16(2)15-29-22)21(27)19-11-6-9-17-8-4-5-10-18(17)19/h4-6,8-11,15H,3,7,12-14H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=100.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.75571  SlogP: 4.11222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103503  Sterimol/B1: 2.27677  Sterimol/B2: 3.94179  Sterimol/B3: 5.79966
  Sterimol/B4: 10.5951  Sterimol/L: 17.9641 
 
 Surface and Volume Properties
  Accessible surface: 722.578  Positive charged surface: 450.628  Negative charged surface: 264.606  Volume: 395.25
  Hydrophobic surface: 604.013  Hydrophilic surface: 118.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.