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IBS-ZINC02451428

 MMsINC code: MMs01868521
Type: Neutral
Formula: C24H30N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)N1CC2CCCCC2(O)CC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O4S/c1-18-10-12-21(13-11-18)31(29,30)25-22(19-7-3-2-4-8-19)23(27)26-16-15-24(28)14-6-5-9-20(24)17-26/h2-4,7-8,10-13,20,22,25,28H,5-6,9,14-17H2,1H3/t20-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.58 g/mol  logS: -5.02503  SlogP: 3.26372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167216  Sterimol/B1: 2.13541  Sterimol/B2: 3.55586  Sterimol/B3: 5.09367
  Sterimol/B4: 11.3766  Sterimol/L: 15.5035 
 
 Surface and Volume Properties
  Accessible surface: 688.118  Positive charged surface: 435.435  Negative charged surface: 252.683  Volume: 419.875
  Hydrophobic surface: 572.374  Hydrophilic surface: 115.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.