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ENAMINE-ZINC03530926

MMsINC code: MMs01493698

Type: Neutral
Formula: C15H19NO7S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)c2cc(OC)cc(OC)c2)CC1
InChI:   InChI=1/C15H19NO7S/c1-21-12-5-10(6-13(7-12)22-2)15(18)23-8-14(17)16-11-3-4-24(19,20)9-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.383 g/mol  logS: -2.50172  SlogP: 0.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236053  Sterimol/B1: 3.29701  Sterimol/B2: 3.53756  Sterimol/B3: 3.64616
  Sterimol/B4: 6.70852  Sterimol/L: 19.1289 
 
 Surface and Volume Properties
  Accessible surface: 612.954  Positive charged surface: 407.868  Negative charged surface: 205.085  Volume: 307.5
  Hydrophobic surface: 430.268  Hydrophilic surface: 182.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.