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CHEMDIV-ZINC03028314

 MMsINC code: MMs00904717
Type: Neutral
Formula: C23H24N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)c1ccc(cc1)CC(OCC)=O
InChI:   InChI=1/C23H24N2O5S2/c1-3-30-23(27)15-18-6-10-20(11-7-18)25(16-21-5-4-14-31-21)32(28,29)22-12-8-19(9-13-22)24-17(2)26/h4-14H,3,15-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.586 g/mol  logS: -5.67673  SlogP: 4.47397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461914  Sterimol/B1: 2.7277  Sterimol/B2: 2.82436  Sterimol/B3: 4.89476
  Sterimol/B4: 10.5344  Sterimol/L: 21.8032 
 
 Surface and Volume Properties
  Accessible surface: 758.778  Positive charged surface: 447.029  Negative charged surface: 311.749  Volume: 431.125
  Hydrophobic surface: 606.747  Hydrophilic surface: 152.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.