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CHEMDIV-ZINC06819362

 MMsINC code: MMs01042914
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H26N2O3S2/c1-15-4-6-16(7-5-15)13-21-20(23)18-10-8-17(9-11-18)14-22-27(24,25)19-3-2-12-26-19/h2-7,12,17-18,22H,8-11,13-14H2,1H3,(H,21,23)/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.39099  SlogP: 3.72402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060527  Sterimol/B1: 2.87905  Sterimol/B2: 4.37853  Sterimol/B3: 4.50245
  Sterimol/B4: 7.88623  Sterimol/L: 19.5611 
 
 Surface and Volume Properties
  Accessible surface: 700.346  Positive charged surface: 399.657  Negative charged surface: 300.69  Volume: 378.25
  Hydrophobic surface: 576.811  Hydrophilic surface: 123.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.