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PEAKDALE-ZINC01497661

 MMsINC code: MMs02610533
Type: Neutral
Formula: C24H22N2O4S
SMILES:   S(=O)(=O)(C)c1cc2NC(=O)C(N(c2cc1)C(=O)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H22N2O4S/c1-16-23(27)25-20-15-19(31(2,29)30)13-14-21(20)26(16)24(28)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.516 g/mol  logS: -5.77164  SlogP: 3.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205849  Sterimol/B1: 1.969  Sterimol/B2: 4.09544  Sterimol/B3: 7.23959
  Sterimol/B4: 8.20143  Sterimol/L: 15.5665 
 
 Surface and Volume Properties
  Accessible surface: 664.62  Positive charged surface: 349.239  Negative charged surface: 315.382  Volume: 394.5
  Hydrophobic surface: 511.891  Hydrophilic surface: 152.729
 
 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.