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CHEMDIV-ZINC04874119

 MMsINC code: MMs00959184
Type: Neutral
Formula: C21H22N2O3S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C21H22N2O3S2/c1-16-9-11-18(12-10-16)15-22-21(24)19(14-17-6-3-2-4-7-17)23-28(25,26)20-8-5-13-27-20/h2-13,19,23H,14-15H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -5.43163  SlogP: 3.52889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134303  Sterimol/B1: 3.22966  Sterimol/B2: 4.70907  Sterimol/B3: 5.51163
  Sterimol/B4: 7.43727  Sterimol/L: 16.3901 
 
 Surface and Volume Properties
  Accessible surface: 677.538  Positive charged surface: 364.219  Negative charged surface: 313.319  Volume: 381.25
  Hydrophobic surface: 586.073  Hydrophilic surface: 91.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.