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COMGENEX-ZINC00961107

 MMsINC code: MMs01127937
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCc1ccccc1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H31N3O2S/c1-16(2)12-23-22(27)19-15-28-20(24-19)14-25(13-17(3)4)21(26)11-10-18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=64.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -3.59831  SlogP: 4.41267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795152  Sterimol/B1: 2.79747  Sterimol/B2: 4.81935  Sterimol/B3: 4.92847
  Sterimol/B4: 8.11472  Sterimol/L: 16.5451 
 
 Surface and Volume Properties
  Accessible surface: 720.376  Positive charged surface: 456.906  Negative charged surface: 263.471  Volume: 407.875
  Hydrophobic surface: 577.616  Hydrophilic surface: 142.76
 
 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.