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PUBCHEM-ZINC03762793

 MMsINC code: MMs03074053
Type: Neutral
Formula: C22H23NO3S
SMILES:   s1c2c(cc1C(N1CC(CCC1)C(O)=O)c1cc(OC)ccc1)cccc2
InChI:   InChI=1/C22H23NO3S/c1-26-18-9-4-7-16(12-18)21(23-11-5-8-17(14-23)22(24)25)20-13-15-6-2-3-10-19(15)27-20/h2-4,6-7,9-10,12-13,17,21H,5,8,11,14H2,1H3,(H,24,25)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.03266  SlogP: 4.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141292  Sterimol/B1: 3.00048  Sterimol/B2: 4.89821  Sterimol/B3: 6.53621
  Sterimol/B4: 7.52011  Sterimol/L: 15.7412 
 
 Surface and Volume Properties
  Accessible surface: 634.697  Positive charged surface: 411.024  Negative charged surface: 218.831  Volume: 365
  Hydrophobic surface: 533.693  Hydrophilic surface: 101.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.