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CHEMDIV-ZINC02984613

 MMsINC code: MMs00900550
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cccc(C)c1C)c1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-18-11-10-16-23(19(18)2)26(30(28,29)22-14-8-5-9-15-22)17-24(27)25-20(3)21-12-6-4-7-13-21/h4-16,20H,17H2,1-3H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.02437  SlogP: 4.47164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118972  Sterimol/B1: 3.01703  Sterimol/B2: 3.034  Sterimol/B3: 5.94149
  Sterimol/B4: 8.97221  Sterimol/L: 17.337 
 
 Surface and Volume Properties
  Accessible surface: 684.354  Positive charged surface: 387.182  Negative charged surface: 297.173  Volume: 407.625
  Hydrophobic surface: 594.301  Hydrophilic surface: 90.053
 
 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.