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NCID-ZINC05437869

 MMsINC code: MMs02462245
Type: Neutral
Formula: C22H25NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)CO)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO6S/c1-27-17-9-12-5-7-15(23-19(26)11-24)14-10-16(25)18(30-4)8-6-13(14)20(12)22(29-3)21(17)28-2/h6,8-10,15,24H,5,7,11H2,1-4H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.509 g/mol  logS: -4.93951  SlogP: 2.27507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249525  Sterimol/B1: 3.69877  Sterimol/B2: 4.70896  Sterimol/B3: 5.602
  Sterimol/B4: 8.72392  Sterimol/L: 14.7859 
 
 Surface and Volume Properties
  Accessible surface: 670.498  Positive charged surface: 489.497  Negative charged surface: 181.001  Volume: 394.375
  Hydrophobic surface: 492.341  Hydrophilic surface: 178.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.