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NCID-ZINC05618881

 MMsINC code: MMs02481171
Type: Neutral
Formula: C22H25NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(OCC)=O)CCc1c2c(OC)c(OC)c(O)c1
InChI:   InChI=1/C22H25NO6S/c1-5-29-22(26)23-15-8-6-12-10-17(25)20(27-2)21(28-3)19(12)13-7-9-18(30-4)16(24)11-14(13)15/h7,9-11,15,25H,5-6,8H2,1-4H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.509 g/mol  logS: -5.13375  SlogP: 3.60967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271076  Sterimol/B1: 3.44995  Sterimol/B2: 3.57978  Sterimol/B3: 6.56297
  Sterimol/B4: 10.2351  Sterimol/L: 15.9373 
 
 Surface and Volume Properties
  Accessible surface: 678.557  Positive charged surface: 470.232  Negative charged surface: 208.324  Volume: 395
  Hydrophobic surface: 483.952  Hydrophilic surface: 194.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.