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NCID-ZINC05120788

 MMsINC code: MMs02443008
Type: Neutral
Formula: C13H20N2O6S
SMILES:   S(CC)C1C(O)C(OC1N1C=C(C)C(=O)NC1=O)C(O)CO
InChI:   InChI=1/C13H20N2O6S/c1-3-22-10-8(18)9(7(17)5-16)21-12(10)15-4-6(2)11(19)14-13(15)20/h4,7-10,12,16-18H,3,5H2,1-2H3,(H,14,19,20)/t7-,8+,9+,10+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.377 g/mol  logS: -1.20769  SlogP: -0.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828999  Sterimol/B1: 3.36148  Sterimol/B2: 3.4196  Sterimol/B3: 3.83084
  Sterimol/B4: 9.05994  Sterimol/L: 13.9891 
 
 Surface and Volume Properties
  Accessible surface: 544.957  Positive charged surface: 376.014  Negative charged surface: 168.943  Volume: 287.625
  Hydrophobic surface: 283.575  Hydrophilic surface: 261.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.