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COMGENEX-ZINC05097352

 MMsINC code: MMs01175098
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)C(C)C)C
InChI:   InChI=1/C20H27N3O2S/c1-5-6-7-16-8-10-17(11-9-16)19(25)23(14(2)3)12-18(24)22-20-21-15(4)13-26-20/h8-11,13-14H,5-7,12H2,1-4H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.88021  SlogP: 4.28339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951682  Sterimol/B1: 2.21563  Sterimol/B2: 5.09741  Sterimol/B3: 6.34577
  Sterimol/B4: 7.48015  Sterimol/L: 15.4574 
 
 Surface and Volume Properties
  Accessible surface: 671.958  Positive charged surface: 429.559  Negative charged surface: 242.4  Volume: 371.25
  Hydrophobic surface: 532.256  Hydrophilic surface: 139.702
 
 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.