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PUBCHEM-ZINC03753039

 MMsINC code: MMs03070519
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2c(nc1C(N1CCCCC1C(O)=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H22N2O2S/c1-14-9-11-15(12-10-14)19(23-13-5-4-7-17(23)21(24)25)20-22-16-6-2-3-8-18(16)26-20/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,24,25)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -4.76507  SlogP: 4.72872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243829  Sterimol/B1: 2.12761  Sterimol/B2: 4.02112  Sterimol/B3: 5.3533
  Sterimol/B4: 9.63521  Sterimol/L: 14.3625 
 
 Surface and Volume Properties
  Accessible surface: 601.677  Positive charged surface: 364.082  Negative charged surface: 237.595  Volume: 344
  Hydrophobic surface: 504.591  Hydrophilic surface: 97.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.