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CHEMDIV-ZINC02873939

 MMsINC code: MMs00888532
Type: Neutral
Formula: C20H24N2O3S2
SMILES:   S(CCNC(=O)C1N(S(=O)(=O)c2ccccc2)CCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O3S2/c1-16-9-11-17(12-10-16)26-15-13-21-20(23)19-8-5-14-22(19)27(24,25)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -5.31305  SlogP: 3.05662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600211  Sterimol/B1: 2.48007  Sterimol/B2: 4.69322  Sterimol/B3: 5.49796
  Sterimol/B4: 5.93492  Sterimol/L: 20.908 
 
 Surface and Volume Properties
  Accessible surface: 689.661  Positive charged surface: 403.956  Negative charged surface: 285.705  Volume: 376.875
  Hydrophobic surface: 579.482  Hydrophilic surface: 110.179
 
 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.