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PUBCHEM-ZINC00961159

 MMsINC code: MMs02744736
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C22H31N3O2S/c1-14(2)23-20(26)18-13-28-19(24-18)12-25(15(3)4)21(27)16-8-10-17(11-9-16)22(5,6)7/h8-11,13-15H,12H2,1-7H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -5.52184  SlogP: 4.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581096  Sterimol/B1: 2.41237  Sterimol/B2: 2.63865  Sterimol/B3: 5.18204
  Sterimol/B4: 8.16016  Sterimol/L: 17.8892 
 
 Surface and Volume Properties
  Accessible surface: 692.784  Positive charged surface: 438.218  Negative charged surface: 254.565  Volume: 401.875
  Hydrophobic surface: 497.614  Hydrophilic surface: 195.17
 
 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.