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CHEMBLOCK-ZINC03117752

 MMsINC code: MMs00536900
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccccc1C)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O3S/c1-18-13-15-22(16-14-18)30(28,29)26(23-12-8-7-9-19(23)2)17-24(27)25-20(3)21-10-5-4-6-11-21/h4-16,20H,17H2,1-3H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.531 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: 0.0962099  Sterimol/B1: 2.62996  Sterimol/B2: 3.16891  Sterimol/B3: 5.15279
  Sterimol/B4: 9.26363  Sterimol/L: 18.3798 
 
 Surface and Volume Properties
  Accessible surface: 689.626  Positive charged surface: 396.966  Negative charged surface: 292.66  Volume: 407.625
  Hydrophobic surface: 598.416  Hydrophilic surface: 91.21
 
 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.