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CHEMDIV-ZINC06875333

 MMsINC code: MMs01050749
Type: Neutral
Formula: C22H20N2O3S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H20N2O3S/c1-24-20(18-8-5-13-28-18)19(16-6-3-4-7-17(16)22(24)26)21(25)23-14-9-11-15(27-2)12-10-14/h3-13,19-20H,1-2H3,(H,23,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.10483  SlogP: 4.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146095  Sterimol/B1: 2.52556  Sterimol/B2: 4.77669  Sterimol/B3: 5.48823
  Sterimol/B4: 8.18325  Sterimol/L: 15.3845 
 
 Surface and Volume Properties
  Accessible surface: 612.237  Positive charged surface: 384.967  Negative charged surface: 227.271  Volume: 361.75
  Hydrophobic surface: 556.587  Hydrophilic surface: 55.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.