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CHEMDIV-ZINC03037012

 MMsINC code: MMs00906281
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S1c2c(NC(=O)C1CC(=O)N1CCN(CC1)c1cc(ccc1C)C)cccc2
InChI:   InChI=1/C22H25N3O2S/c1-15-7-8-16(2)18(13-15)24-9-11-25(12-10-24)21(26)14-20-22(27)23-17-5-3-4-6-19(17)28-20/h3-8,13,20H,9-12,14H2,1-2H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.21069  SlogP: 3.45514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074144  Sterimol/B1: 2.99451  Sterimol/B2: 3.48981  Sterimol/B3: 4.90291
  Sterimol/B4: 7.45456  Sterimol/L: 17.7622 
 
 Surface and Volume Properties
  Accessible surface: 658.284  Positive charged surface: 413.857  Negative charged surface: 244.428  Volume: 380.375
  Hydrophobic surface: 532.313  Hydrophilic surface: 125.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.