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NIH-ZINC04295493

 MMsINC code: MMs02533905
Type: Neutral
Formula: C24H30N2O5S
SMILES:   S(=O)(=O)(NC(C(=O)N1CC2CCCCC2(O)CC1)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O5S/c1-31-20-10-12-21(13-11-20)32(29,30)25-22(18-7-3-2-4-8-18)23(27)26-16-15-24(28)14-6-5-9-19(24)17-26/h2-4,7-8,10-13,19,22,25,28H,5-6,9,14-17H2,1H3/t19-,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.579 g/mol  logS: -4.60149  SlogP: 2.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172216  Sterimol/B1: 2.40369  Sterimol/B2: 3.70962  Sterimol/B3: 5.5362
  Sterimol/B4: 9.77463  Sterimol/L: 15.1847 
 
 Surface and Volume Properties
  Accessible surface: 685.248  Positive charged surface: 458.6  Negative charged surface: 226.648  Volume: 424.75
  Hydrophobic surface: 554.382  Hydrophilic surface: 130.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.