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COMGENEX-ZINC04569750

 MMsINC code: MMs01147071
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CCCC
InChI:   InChI=1/C22H23N3O2S/c1-2-3-14-25(16-20(26)24-22-23-13-15-28-22)21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,15H,2-3,14,16H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=112.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.3634  SlogP: 4.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446765  Sterimol/B1: 2.51755  Sterimol/B2: 2.6056  Sterimol/B3: 4.4654
  Sterimol/B4: 10.8009  Sterimol/L: 18.7213 
 
 Surface and Volume Properties
  Accessible surface: 676.428  Positive charged surface: 388.207  Negative charged surface: 276.883  Volume: 381.25
  Hydrophobic surface: 564.056  Hydrophilic surface: 112.372
 
 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.