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NCID-ZINC05014817

 MMsINC code: MMs02428422
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S1C(C)(C)C(NC1C(N1C(=O)c2c(cccc2)C1=O)C(OC(C)(C)C)=O)C(OC)=O
InChI:   InChI=1/C21H26N2O6S/c1-20(2,3)29-18(26)13(15-22-14(19(27)28-6)21(4,5)30-15)23-16(24)11-9-7-8-10-12(11)17(23)25/h7-10,13-15,22H,1-6H3/t13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -5.17551  SlogP: 1.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134301  Sterimol/B1: 2.45962  Sterimol/B2: 3.82941  Sterimol/B3: 6.14783
  Sterimol/B4: 8.37788  Sterimol/L: 17.5351 
 
 Surface and Volume Properties
  Accessible surface: 642.298  Positive charged surface: 424.97  Negative charged surface: 217.329  Volume: 394.125
  Hydrophobic surface: 459.699  Hydrophilic surface: 182.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.