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NCID-ZINC05607063

 MMsINC code: MMs02479892
Type: Neutral
Formula: C10H14N2O8S
SMILES:   S(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)(=O)C
InChI:   InChI=1/C10H14N2O8S/c1-21(17,18)19-4-5-7(14)8(15)9(20-5)12-3-2-6(13)11-10(12)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,13,16)/t5-,7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.294 g/mol  logS: -0.43992  SlogP: -2.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134738  Sterimol/B1: 2.1805  Sterimol/B2: 3.23739  Sterimol/B3: 4.1571
  Sterimol/B4: 7.68314  Sterimol/L: 13.6809 
 
 Surface and Volume Properties
  Accessible surface: 496.579  Positive charged surface: 282.82  Negative charged surface: 213.759  Volume: 244.625
  Hydrophobic surface: 221.423  Hydrophilic surface: 275.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.