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PUBCHEM-ZINC05161265

 MMsINC code: MMs03216689
Type: Neutral
Formula: C11H14N2O6S
SMILES:   S1C2N(C(=O)C2(OC)N)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -1.7097  SlogP: -0.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429995  Sterimol/B1: 2.9527  Sterimol/B2: 3.10816  Sterimol/B3: 3.44345
  Sterimol/B4: 6.32939  Sterimol/L: 15.9821 
 
 Surface and Volume Properties
  Accessible surface: 491.187  Positive charged surface: 311.855  Negative charged surface: 161.232  Volume: 246.75
  Hydrophobic surface: 240.536  Hydrophilic surface: 250.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03216690
PUBCHEM-ZINC05161265