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ASINEX-ZINC00871765

 MMsINC code: MMs00202073
Type: Neutral
Formula: C22H21NO3S
SMILES:   S1CC(Oc2cc(ccc2)C2Nc3c(cc(cc3)C(O)=O)C3C2CC=C3)C1
InChI:   InChI=1/C22H21NO3S/c24-22(25)14-7-8-20-19(10-14)17-5-2-6-18(17)21(23-20)13-3-1-4-15(9-13)26-16-11-27-12-16/h1-5,7-10,16-18,21,23H,6,11-12H2,(H,24,25)/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.78108  SlogP: 4.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473725  Sterimol/B1: 2.13576  Sterimol/B2: 2.34667  Sterimol/B3: 4.88074
  Sterimol/B4: 7.66527  Sterimol/L: 19.2463 
 
 Surface and Volume Properties
  Accessible surface: 627.392  Positive charged surface: 303.5  Negative charged surface: 238.913  Volume: 356.125
  Hydrophobic surface: 400.477  Hydrophilic surface: 226.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00202074
ASINEX-ZINC00871765