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ENAMINE-ZINC01385506

 MMsINC code: MMs01239772
Type: Neutral
Formula: C13H13NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.47664  SlogP: 2.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111601  Sterimol/B1: 2.35388  Sterimol/B2: 2.37638  Sterimol/B3: 2.51201
  Sterimol/B4: 7.71733  Sterimol/L: 15.248 
 
 Surface and Volume Properties
  Accessible surface: 496.117  Positive charged surface: 333.211  Negative charged surface: 162.906  Volume: 246.875
  Hydrophobic surface: 374.368  Hydrophilic surface: 121.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01239773
ENAMINE-ZINC01385506