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AURORAFEINCHEMIE-ZINC06649225

 MMsINC code: MMs00477205
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CCC(NC(=O)c1ccc(OC(C)C)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N3O2S/c1-14(2)26-16-10-8-15(9-11-16)21(25)24-19(12-13-27-3)20-22-17-6-4-5-7-18(17)23-20/h4-11,14,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.44888  SlogP: 4.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380451  Sterimol/B1: 2.1371  Sterimol/B2: 4.41099  Sterimol/B3: 4.82088
  Sterimol/B4: 9.70273  Sterimol/L: 19.5282 
 
 Surface and Volume Properties
  Accessible surface: 695.764  Positive charged surface: 415.331  Negative charged surface: 280.433  Volume: 376.75
  Hydrophobic surface: 552.814  Hydrophilic surface: 142.95
 
 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.