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PUBCHEM-ZINC05888100

 MMsINC code: MMs03430149
Type: Neutral
Formula: C21H25NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(C=1C(OC2=C(CCCCC2)C=1O)=O)C1CC1)C
InChI:   InChI=1/C21H25NO5S/c1-28(25,26)22-15-7-5-6-14(12-15)18(13-10-11-13)19-20(23)16-8-3-2-4-9-17(16)27-21(19)24/h5-7,12-13,18,22-23H,2-4,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -5.49407  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887975  Sterimol/B1: 2.69372  Sterimol/B2: 4.28189  Sterimol/B3: 5.34874
  Sterimol/B4: 7.58986  Sterimol/L: 16.7151 
 
 Surface and Volume Properties
  Accessible surface: 622.01  Positive charged surface: 401.8  Negative charged surface: 220.21  Volume: 367
  Hydrophobic surface: 449.569  Hydrophilic surface: 172.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.