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COMGENEX-ZINC04873478

 MMsINC code: MMs01164368
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CC1CC1)C
InChI:   InChI=1/C21H21N3O2S/c1-14-11-22-21(27-14)23-19(25)13-24(12-15-9-10-15)20(26)18-8-4-6-16-5-2-3-7-17(16)18/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.7128  SlogP: 4.09562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196987  Sterimol/B1: 2.38106  Sterimol/B2: 4.67137  Sterimol/B3: 5.31395
  Sterimol/B4: 9.35963  Sterimol/L: 16.1168 
 
 Surface and Volume Properties
  Accessible surface: 654.816  Positive charged surface: 395.857  Negative charged surface: 252.383  Volume: 363.75
  Hydrophobic surface: 540.455  Hydrophilic surface: 114.361
 
 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.