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COMGENEX-ZINC04925938

 MMsINC code: MMs01169949
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C(C)(C)C)CCCCC)C
InChI:   InChI=1/C22H31N3O2S/c1-6-7-8-13-25(15-19(26)24-21-23-14-16(2)28-21)20(27)17-9-11-18(12-10-17)22(3,4)5/h9-12,14H,6-8,13,15H2,1-5H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.78521  SlogP: 5.02012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607993  Sterimol/B1: 3.474  Sterimol/B2: 3.92648  Sterimol/B3: 4.74372
  Sterimol/B4: 10.4443  Sterimol/L: 17.9746 
 
 Surface and Volume Properties
  Accessible surface: 731.725  Positive charged surface: 484.397  Negative charged surface: 247.328  Volume: 407.5
  Hydrophobic surface: 575.151  Hydrophilic surface: 156.574
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.