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AURORAFEINCHEMIE-ZINC05347480

 MMsINC code: MMs00474436
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(CCC1NC2(C3C1C(=O)N(CCOC)C3=O)c1c(NC2=O)c(C)c(cc1)C)C
InChI:   InChI=1/C21H27N3O4S/c1-11-5-6-13-17(12(11)2)22-20(27)21(13)16-15(14(23-21)7-10-29-4)18(25)24(19(16)26)8-9-28-3/h5-6,14-16,23H,7-10H2,1-4H3,(H,22,27)/t14-,15+,16-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=95.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.71152  SlogP: 1.73484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179363  Sterimol/B1: 2.45426  Sterimol/B2: 6.43117  Sterimol/B3: 6.64837
  Sterimol/B4: 8.21087  Sterimol/L: 14.0749 
 
 Surface and Volume Properties
  Accessible surface: 666.532  Positive charged surface: 464.798  Negative charged surface: 201.734  Volume: 388.375
  Hydrophobic surface: 521.858  Hydrophilic surface: 144.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.