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NCID-ZINC05707513

 MMsINC code: MMs02488381
Type: Ionized
Formula: C10H12NO6S-
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C(OC)=O
InChI:   InChI=1/C10H12NO6S/c1-16-10(15)4-3-18-9(11-4)8-7(14)6(13)5(2-12)17-8/h3,5-8,12-13H,2H2,1H3/q-1/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=69.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.273 g/mol  logS: -0.34992  SlogP: -0.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900593  Sterimol/B1: 3.32338  Sterimol/B2: 4.1315  Sterimol/B3: 4.18052
  Sterimol/B4: 4.98531  Sterimol/L: 14.2751 
 
 Surface and Volume Properties
  Accessible surface: 460.505  Positive charged surface: 278.938  Negative charged surface: 181.567  Volume: 222.375
  Hydrophobic surface: 290.035  Hydrophilic surface: 170.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02488380
NCID-ZINC05707513