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CHEMDIV-ZINC06798765

 MMsINC code: MMs01027124
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S(c1c2c([nH]c1C(=O)NCCCOCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S/c1-3-25-14-6-13-22-21(24)19-20(17-7-4-5-8-18(17)23-19)26-16-11-9-15(2)10-12-16/h4-5,7-12,23H,3,6,13-14H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.96463  SlogP: 4.78392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657446  Sterimol/B1: 3.14576  Sterimol/B2: 5.3254  Sterimol/B3: 6.35246
  Sterimol/B4: 6.89393  Sterimol/L: 18.2346 
 
 Surface and Volume Properties
  Accessible surface: 685.789  Positive charged surface: 442.448  Negative charged surface: 240.272  Volume: 365.25
  Hydrophobic surface: 603.143  Hydrophilic surface: 82.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.