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NCID-ZINC01997350

 MMsINC code: MMs02377367
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(OC=C)=O)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H25NO6S/c1-6-30-23(26)24-16-9-7-13-11-18(27-2)21(28-3)22(29-4)20(13)14-8-10-19(31-5)17(25)12-15(14)16/h6,8,10-12,16H,1,7,9H2,2-5H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -5.39032  SlogP: 4.03627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272429  Sterimol/B1: 3.7395  Sterimol/B2: 3.98081  Sterimol/B3: 5.64807
  Sterimol/B4: 10.2879  Sterimol/L: 15.4138 
 
 Surface and Volume Properties
  Accessible surface: 700.164  Positive charged surface: 472.98  Negative charged surface: 227.184  Volume: 406.75
  Hydrophobic surface: 524.228  Hydrophilic surface: 175.936
 
 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.