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PUBCHEM-ZINC06416517

 MMsINC code: MMs03717606
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H26N2O3S/c1-18(19-7-3-2-4-8-19)25-24(27)21-13-15-26(16-14-21)30(28,29)23-12-11-20-9-5-6-10-22(20)17-23/h2-12,17-18,21H,13-16H2,1H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.75286  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473351  Sterimol/B1: 2.40017  Sterimol/B2: 2.61602  Sterimol/B3: 6.04329
  Sterimol/B4: 6.67053  Sterimol/L: 20.7837 
 
 Surface and Volume Properties
  Accessible surface: 712.615  Positive charged surface: 403.644  Negative charged surface: 297.315  Volume: 401.75
  Hydrophobic surface: 612.078  Hydrophilic surface: 100.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.