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AURORAFEINCHEMIE-ZINC02651257

 MMsINC code: MMs00455343
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CCC(NC(=O)COc1cc(ccc1C)C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N3O2S/c1-14-8-9-15(2)19(12-14)26-13-20(25)22-18(10-11-27-3)21-23-16-6-4-5-7-17(16)24-21/h4-9,12,18H,10-11,13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.45529  SlogP: 4.26464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535346  Sterimol/B1: 2.3579  Sterimol/B2: 2.35838  Sterimol/B3: 5.46357
  Sterimol/B4: 11.2506  Sterimol/L: 18.6476 
 
 Surface and Volume Properties
  Accessible surface: 711.207  Positive charged surface: 432.212  Negative charged surface: 278.995  Volume: 374.75
  Hydrophobic surface: 608.159  Hydrophilic surface: 103.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.