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AURORAFEINCHEMIE-ZINC05827251

 MMsINC code: MMs00476481
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(CCC(NC(=O)c1ccc(OCC2OCCC2)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H27N3O3S/c1-30-14-12-21(22-24-19-6-2-3-7-20(19)25-22)26-23(27)16-8-10-17(11-9-16)29-15-18-5-4-13-28-18/h2-3,6-11,18,21H,4-5,12-15H2,1H3,(H,24,25)(H,26,27)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.48948  SlogP: 4.4404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338088  Sterimol/B1: 2.25495  Sterimol/B2: 2.6372  Sterimol/B3: 4.66373
  Sterimol/B4: 13.2461  Sterimol/L: 19.8068 
 
 Surface and Volume Properties
  Accessible surface: 755.7  Positive charged surface: 480.372  Negative charged surface: 275.328  Volume: 409.375
  Hydrophobic surface: 643.052  Hydrophilic surface: 112.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.