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ENAMINE-ZINC02455246

MMsINC code: MMs01251213

Type: Neutral
Formula: C13H19NO6S
SMILES:   S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H19NO6S/c1-19-9-7-14(8-10-20-2)21(17,18)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.362 g/mol  logS: -1.55312  SlogP: 0.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950182  Sterimol/B1: 2.63443  Sterimol/B2: 3.01932  Sterimol/B3: 4.6585
  Sterimol/B4: 6.82056  Sterimol/L: 15.3585 
 
 Surface and Volume Properties
  Accessible surface: 507.699  Positive charged surface: 375.004  Negative charged surface: 132.696  Volume: 281.625
  Hydrophobic surface: 365.445  Hydrophilic surface: 142.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01251214
ENAMINE-ZINC02455246