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IFLAB-ZINC04087106

 MMsINC code: MMs02014899
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2S/c1-13(2)25-10-9-17-18(12-25)28-22(19(17)20(23)26)24-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13H,9-10,12H2,1-2H3,(H2,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.31254  SlogP: 4.28537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215612  Sterimol/B1: 2.526  Sterimol/B2: 2.58877  Sterimol/B3: 4.47888
  Sterimol/B4: 8.00526  Sterimol/L: 19.8994 
 
 Surface and Volume Properties
  Accessible surface: 656.92  Positive charged surface: 390.539  Negative charged surface: 256.04  Volume: 373
  Hydrophobic surface: 486.987  Hydrophilic surface: 169.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02014900
IFLAB-ZINC04087106