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IFLAB-ZINC05252925

 MMsINC code: MMs02084239
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCCc2c1cc(NC(=O)c1ccccc1C)cc2)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O3S/c1-17-9-13-21(14-10-17)30(28,29)26-15-5-7-19-11-12-20(16-23(19)26)25-24(27)22-8-4-3-6-18(22)2/h3-4,6,8-14,16H,5,7,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.42577  SlogP: 4.69721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599877  Sterimol/B1: 2.20068  Sterimol/B2: 2.30538  Sterimol/B3: 5.53843
  Sterimol/B4: 11.2706  Sterimol/L: 16.1323 
 
 Surface and Volume Properties
  Accessible surface: 671.166  Positive charged surface: 388.429  Negative charged surface: 282.737  Volume: 395.5
  Hydrophobic surface: 597.264  Hydrophilic surface: 73.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.