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PUBCHEM-ZINC05318696

 MMsINC code: MMs03239093
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC(CC)c1ccc(cc1)C)C2=O
InChI:   InChI=1/C22H25N3O2S/c1-3-17(15-10-8-14(2)9-11-15)24-19(26)12-25-13-23-21-20(22(25)27)16-6-4-5-7-18(16)28-21/h8-11,13,17H,3-7,12H2,1-2H3,(H,24,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.97893  SlogP: 4.41386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455999  Sterimol/B1: 2.54132  Sterimol/B2: 3.09434  Sterimol/B3: 4.511
  Sterimol/B4: 7.2485  Sterimol/L: 20.3114 
 
 Surface and Volume Properties
  Accessible surface: 667.392  Positive charged surface: 440.595  Negative charged surface: 226.797  Volume: 380.25
  Hydrophobic surface: 564.539  Hydrophilic surface: 102.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.