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COMGENEX-ZINC04752478

 MMsINC code: MMs01157209
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCCCC)C
InChI:   InChI=1/C22H31N3O2S/c1-4-6-8-14-25(16-20(26)24-22-23-15-17(3)28-22)21(27)19-12-10-18(11-13-19)9-7-5-2/h10-13,15H,4-9,14,16H2,1-3H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=78.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.78521  SlogP: 5.06519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044816  Sterimol/B1: 3.28129  Sterimol/B2: 3.37833  Sterimol/B3: 3.80657
  Sterimol/B4: 11.4695  Sterimol/L: 20.3906 
 
 Surface and Volume Properties
  Accessible surface: 754.201  Positive charged surface: 512.744  Negative charged surface: 241.457  Volume: 410
  Hydrophobic surface: 626.23  Hydrophilic surface: 127.971
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.