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PUBCHEM-ZINC06483136

 MMsINC code: MMs03759509
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S1C(CO)C(O)CC1N1C=C(COC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5S/c1-18-5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)19-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.27743  SlogP: -0.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863151  Sterimol/B1: 2.56752  Sterimol/B2: 3.36014  Sterimol/B3: 4.36087
  Sterimol/B4: 6.21485  Sterimol/L: 14.5106 
 
 Surface and Volume Properties
  Accessible surface: 486.407  Positive charged surface: 360.214  Negative charged surface: 126.193  Volume: 245.875
  Hydrophobic surface: 267.125  Hydrophilic surface: 219.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.