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PUBCHEM-ZINC06907159

MMsINC code: MMs03897525

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.6938 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: 0.0532075  Sterimol/B1: 3.54854  Sterimol/B2: 4.25423  Sterimol/B3: 4.78113
  Sterimol/B4: 8.31895  Sterimol/L: 18.7809 
 
 Surface and Volume Properties
  Accessible surface: 694.017  Positive charged surface: 421.84  Negative charged surface: 272.177  Volume: 377.75
  Hydrophobic surface: 545.542  Hydrophilic surface: 148.475
 
 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.