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ASINEX-ZINC00791660

 MMsINC code: MMs00165085
Type: Neutral
Formula: C23H30N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O5S/c1-17-6-9-20(10-7-17)31(27,28)25-14-4-5-19(16-25)23(26)24-13-12-18-8-11-21(29-2)22(15-18)30-3/h6-11,15,19H,4-5,12-14,16H2,1-3H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.568 g/mol  logS: -4.18392  SlogP: 2.77179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520716  Sterimol/B1: 2.17056  Sterimol/B2: 2.51988  Sterimol/B3: 6.23944
  Sterimol/B4: 9.10662  Sterimol/L: 19.9412 
 
 Surface and Volume Properties
  Accessible surface: 752.522  Positive charged surface: 525.641  Negative charged surface: 226.881  Volume: 424.75
  Hydrophobic surface: 639.646  Hydrophilic surface: 112.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.