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AURORAFEINCHEMIE-ZINC03333842

 MMsINC code: MMs00455992
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(nc1CCCC(=O)NC(Cc1c3c([nH]c1)cccc3)C(OC)=O)cccc2
InChI:   InChI=1/C23H23N3O3S/c1-29-23(28)19(13-15-14-24-17-8-3-2-7-16(15)17)25-21(27)11-6-12-22-26-18-9-4-5-10-20(18)30-22/h2-5,7-10,14,19,24H,6,11-13H2,1H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.72054  SlogP: 4.00074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945837  Sterimol/B1: 2.03967  Sterimol/B2: 3.12157  Sterimol/B3: 5.90035
  Sterimol/B4: 11.1504  Sterimol/L: 18.0543 
 
 Surface and Volume Properties
  Accessible surface: 736.527  Positive charged surface: 460.197  Negative charged surface: 272.716  Volume: 399.75
  Hydrophobic surface: 614.442  Hydrophilic surface: 122.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.