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COMGENEX-ZINC00740839

 MMsINC code: MMs01126358
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)(C)C)CC(C)C)-c1ccccc1
InChI:   InChI=1/C20H27N3O2S/c1-14(2)11-23(18(25)20(3,4)5)12-17(24)22-19-21-16(13-26-19)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.86352  SlogP: 4.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833095  Sterimol/B1: 2.26559  Sterimol/B2: 3.54072  Sterimol/B3: 4.86496
  Sterimol/B4: 9.04089  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 648.566  Positive charged surface: 391.135  Negative charged surface: 257.431  Volume: 369.75
  Hydrophobic surface: 497.747  Hydrophilic surface: 150.819
 
 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.