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COMGENEX-ZINC04752711

 MMsINC code: MMs01157354
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CCC(C)C
InChI:   InChI=1/C21H23N3O2S/c1-15(2)10-12-24(14-19(25)23-21-22-11-13-27-21)20(26)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.33012  SlogP: 4.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193193  Sterimol/B1: 4.53638  Sterimol/B2: 5.21284  Sterimol/B3: 5.46789
  Sterimol/B4: 7.03363  Sterimol/L: 15.0483 
 
 Surface and Volume Properties
  Accessible surface: 646.191  Positive charged surface: 400.591  Negative charged surface: 239.342  Volume: 369.625
  Hydrophobic surface: 524.704  Hydrophilic surface: 121.487
 
 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.