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ENAMINE-ZINC00623850

 MMsINC code: MMs01234081
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H24N2O4S/c1-29-19-13-11-17(12-14-19)25(30(2,27)28)16-18(26)15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,18,26H,15-16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -4.97121  SlogP: 3.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664906  Sterimol/B1: 2.54727  Sterimol/B2: 3.05523  Sterimol/B3: 4.27138
  Sterimol/B4: 10.5174  Sterimol/L: 15.7904 
 
 Surface and Volume Properties
  Accessible surface: 657.655  Positive charged surface: 376.732  Negative charged surface: 271.043  Volume: 397
  Hydrophobic surface: 583  Hydrophilic surface: 74.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.