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CHEMDIV-ZINC00645595

 MMsINC code: MMs00856402
Type: Neutral
Formula: C23H25NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25NO4S/c1-14(2)15-5-8-17(9-6-15)29(26,27)24-16-7-10-20-18(11-16)22-19(25)12-23(3,4)13-21(22)28-20/h5-11,14,24H,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -7.75224  SlogP: 5.51207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100275  Sterimol/B1: 3.31569  Sterimol/B2: 3.79393  Sterimol/B3: 5.02262
  Sterimol/B4: 8.30023  Sterimol/L: 16.7094 
 
 Surface and Volume Properties
  Accessible surface: 664.532  Positive charged surface: 392.662  Negative charged surface: 267.115  Volume: 384.375
  Hydrophobic surface: 465.013  Hydrophilic surface: 199.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.