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CHEMDIV-ZINC05054165

 MMsINC code: MMs00983970
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1cccc1CNC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O3S/c1-4-27-22(26)19-12-20(17-9-7-15(2)8-10-17)24(16(19)3)14-21(25)23-13-18-6-5-11-28-18/h5-12H,4,13-14H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=78.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.36068  SlogP: 4.85934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395088  Sterimol/B1: 2.45839  Sterimol/B2: 4.52694  Sterimol/B3: 5.00321
  Sterimol/B4: 8.69022  Sterimol/L: 19.6303 
 
 Surface and Volume Properties
  Accessible surface: 709.687  Positive charged surface: 411.517  Negative charged surface: 298.17  Volume: 385.875
  Hydrophobic surface: 608.384  Hydrophilic surface: 101.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.