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AURORAFEINCHEMIE-ZINC03840628

 MMsINC code: MMs00456670
Type: Neutral
Formula: C24H31N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C24H31N3O2S/c1-13(22(29)26-16-6-7-16)17-8-9-24(3)11-18-20(14(2)19(24)21(17)28)27-23(30-18)15-5-4-10-25-12-15/h4-5,10,12-14,16-17,19,21,28H,6-9,11H2,1-3H3,(H,26,29)/t13-,14-,17+,19+,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -4.62468  SlogP: 4.17277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120262  Sterimol/B1: 1.969  Sterimol/B2: 3.27164  Sterimol/B3: 6.23551
  Sterimol/B4: 6.71451  Sterimol/L: 20.7023 
 
 Surface and Volume Properties
  Accessible surface: 680.047  Positive charged surface: 462.767  Negative charged surface: 217.28  Volume: 413.125
  Hydrophobic surface: 507.963  Hydrophilic surface: 172.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.