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ASINEX-ZINC00718885

 MMsINC code: MMs00153214
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4S/c1-15-4-6-16(7-5-15)20(25)18-19(17-3-2-14-29-17)24(22(27)21(18)26)9-8-23-10-12-28-13-11-23/h2-7,14,18-19H,8-13H2,1H3/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.2309  SlogP: 2.43572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105097  Sterimol/B1: 2.54755  Sterimol/B2: 2.92997  Sterimol/B3: 6.54284
  Sterimol/B4: 7.3893  Sterimol/L: 18.2186 
 
 Surface and Volume Properties
  Accessible surface: 643.075  Positive charged surface: 420.625  Negative charged surface: 222.45  Volume: 384.125
  Hydrophobic surface: 530.409  Hydrophilic surface: 112.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00153211
ASINEX-ZINC00718885