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ENAMINE-ZINC03170702

 MMsINC code: MMs01294110
Type: Neutral
Formula: C24H30N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3S/c1-19-9-11-22(12-10-19)30(28,29)26-15-5-8-23(26)24(27)25-16-13-21(14-17-25)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,5,8,13-18H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -5.16285  SlogP: 3.62939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109651  Sterimol/B1: 2.29791  Sterimol/B2: 4.33335  Sterimol/B3: 4.79556
  Sterimol/B4: 8.75563  Sterimol/L: 17.572 
 
 Surface and Volume Properties
  Accessible surface: 702.766  Positive charged surface: 445.388  Negative charged surface: 257.379  Volume: 416.375
  Hydrophobic surface: 638.088  Hydrophilic surface: 64.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.