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NCID-ZINC05203255

 MMsINC code: MMs02448775
Type: Neutral
Formula: C22H25NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -5.14941  SlogP: 3.30267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233903  Sterimol/B1: 2.48961  Sterimol/B2: 2.72246  Sterimol/B3: 6.41522
  Sterimol/B4: 10.5722  Sterimol/L: 15.2321 
 
 Surface and Volume Properties
  Accessible surface: 653.1  Positive charged surface: 463.996  Negative charged surface: 189.104  Volume: 387.125
  Hydrophobic surface: 524.122  Hydrophilic surface: 128.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.