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PUBCHEM-ZINC01361223

 MMsINC code: MMs02799566
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2cc([nH]c2cc1)C(OC(C(=O)NC1CCCCC1)c1ccccc1)=O
InChI:   InChI=1/C21H22N2O3S/c24-20(22-15-9-5-2-6-10-15)19(14-7-3-1-4-8-14)26-21(25)17-13-18-16(23-17)11-12-27-18/h1,3-4,7-8,11-13,15,19,23H,2,5-6,9-10H2,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.24359  SlogP: 4.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949211  Sterimol/B1: 2.45361  Sterimol/B2: 3.17397  Sterimol/B3: 4.90609
  Sterimol/B4: 8.66486  Sterimol/L: 18.3169 
 
 Surface and Volume Properties
  Accessible surface: 667.142  Positive charged surface: 377.74  Negative charged surface: 289.402  Volume: 362.125
  Hydrophobic surface: 577.607  Hydrophilic surface: 89.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.