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PUBCHEM-ZINC00024254

 MMsINC code: MMs02626899
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S1C(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O5S/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -0.73784  SlogP: -1.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120735  Sterimol/B1: 3.23783  Sterimol/B2: 3.78809  Sterimol/B3: 4.26751
  Sterimol/B4: 4.42056  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 446.339  Positive charged surface: 283.241  Negative charged surface: 163.097  Volume: 227.375
  Hydrophobic surface: 190.544  Hydrophilic surface: 255.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.