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NCID-ZINC04684285

 MMsINC code: MMs02393401
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S1C(C)(C)C(NC1C(N1C(=O)c2c(cccc2)C1=O)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C20H24N2O6S/c1-19(2,3)28-18(27)12(14-21-13(17(25)26)20(4,5)29-14)22-15(23)10-8-6-7-9-11(10)16(22)24/h6-9,12-14,21H,1-5H3,(H,25,26)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.76318  SlogP: 1.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180897  Sterimol/B1: 2.27317  Sterimol/B2: 2.99151  Sterimol/B3: 5.95698
  Sterimol/B4: 9.73889  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 609.171  Positive charged surface: 366.035  Negative charged surface: 243.136  Volume: 377.125
  Hydrophobic surface: 377.38  Hydrophilic surface: 231.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02393402
NCID-ZINC04684285