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ENAMINE-ZINC05788390

 MMsINC code: MMs01638817
Type: Neutral
Formula: C11H14N2O4S
SMILES:   s1cccc1/C(=N/NC(OCC)=O)/CCC(O)=O
InChI:   InChI=1/C11H14N2O4S/c1-2-17-11(16)13-12-8(5-6-10(14)15)9-4-3-7-18-9/h3-4,7H,2,5-6H2,1H3,(H,13,16)(H,14,15)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.03943  SlogP: 2.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477987  Sterimol/B1: 2.64223  Sterimol/B2: 3.17513  Sterimol/B3: 5.72694
  Sterimol/B4: 5.99786  Sterimol/L: 13.5456 
 
 Surface and Volume Properties
  Accessible surface: 507.897  Positive charged surface: 287.665  Negative charged surface: 220.232  Volume: 239.375
  Hydrophobic surface: 314.96  Hydrophilic surface: 192.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01638818
ENAMINE-ZINC05788390