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CHEMDIV-ZINC06745221

 MMsINC code: MMs01008869
Type: Neutral
Formula: C17H22N2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)C2CCCCC2)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C17H22N2O6S/c1-9(20)25-7-11-8-26-16-12(15(22)19(16)13(11)17(23)24)18-14(21)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,18,21)(H,23,24)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.437 g/mol  logS: -3.84683  SlogP: 0.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862271  Sterimol/B1: 2.30982  Sterimol/B2: 3.53046  Sterimol/B3: 4.87599
  Sterimol/B4: 7.65601  Sterimol/L: 17.8062 
 
 Surface and Volume Properties
  Accessible surface: 621.796  Positive charged surface: 384.839  Negative charged surface: 202.547  Volume: 335.75
  Hydrophobic surface: 386.806  Hydrophilic surface: 234.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01008870
CHEMDIV-ZINC06745221