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ENAMINE-ZINC04865492

 MMsINC code: MMs01559978
Type: Neutral
Formula: C15H13NO7S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OC1CCOC1=O)=O
InChI:   InChI=1/C15H13NO7S2/c17-11-8-9(16-25(20,21)13-2-1-7-24-13)3-4-10(11)14(18)23-12-5-6-22-15(12)19/h1-4,7-8,12,16-17H,5-6H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -3.79029  SlogP: 1.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112993  Sterimol/B1: 3.18843  Sterimol/B2: 3.51313  Sterimol/B3: 5.39505
  Sterimol/B4: 6.193  Sterimol/L: 15.9926 
 
 Surface and Volume Properties
  Accessible surface: 575.879  Positive charged surface: 302.19  Negative charged surface: 273.689  Volume: 302.25
  Hydrophobic surface: 359.933  Hydrophilic surface: 215.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.