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CHEMDIV-ZINC06810204

MMsINC code: MMs01037883

Type: Neutral
Formula: C18H21NO4S2
SMILES:   s1ccc(C)c1CN(C(=O)c1ccccc1OC)C1CCS(=O)(=O)C1
InChI:   InChI=1/C18H21NO4S2/c1-13-7-9-24-17(13)11-19(14-8-10-25(21,22)12-14)18(20)15-5-3-4-6-16(15)23-2/h3-7,9,14H,8,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=218.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.501 g/mol  logS: -3.67222  SlogP: 3.16102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221875  Sterimol/B1: 2.84125  Sterimol/B2: 5.10406  Sterimol/B3: 5.72642
  Sterimol/B4: 5.80086  Sterimol/L: 12.5825 
 
 Surface and Volume Properties
  Accessible surface: 535.806  Positive charged surface: 303.02  Negative charged surface: 232.786  Volume: 332.625
  Hydrophobic surface: 445.539  Hydrophilic surface: 90.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.