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ENAMINE-ZINC03564505

 MMsINC code: MMs01510669
Type: Neutral
Formula: C21H20N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C21H20N2O6S/c24-19-17-8-1-2-9-18(17)20(25)23(19)12-13-29-21(26)15-6-5-7-16(14-15)30(27,28)22-10-3-4-11-22/h1-2,5-9,14H,3-4,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.465 g/mol  logS: -4.57674  SlogP: 1.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534312  Sterimol/B1: 3.3292  Sterimol/B2: 3.58518  Sterimol/B3: 4.77737
  Sterimol/B4: 6.70804  Sterimol/L: 18.8299 
 
 Surface and Volume Properties
  Accessible surface: 677.403  Positive charged surface: 403.231  Negative charged surface: 274.172  Volume: 374.125
  Hydrophobic surface: 519.283  Hydrophilic surface: 158.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.