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CHEMDIV-ZINC06866326

MMsINC code: MMs01048449

Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C20H22N2O4S/c1-13-10-15-11-18(8-9-19(15)22(13)20(23)14-6-7-14)27(24,25)21-16-4-3-5-17(12-16)26-2/h3-5,8-9,11-14,21H,6-7,10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.01314  SlogP: 3.18357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144593  Sterimol/B1: 2.33821  Sterimol/B2: 5.72728  Sterimol/B3: 5.98315
  Sterimol/B4: 6.19749  Sterimol/L: 15.386 
 
 Surface and Volume Properties
  Accessible surface: 628.357  Positive charged surface: 395.028  Negative charged surface: 233.329  Volume: 357.875
  Hydrophobic surface: 457.188  Hydrophilic surface: 171.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.