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NCID-ZINC04777681

 MMsINC code: MMs02404897
Type: Neutral
Formula: C11H13NO4S
SMILES:   s1c2c(nc1C(O)C(O)C(O)CO)cccc2
InChI:   InChI=1/C11H13NO4S/c13-5-7(14)9(15)10(16)11-12-6-3-1-2-4-8(6)17-11/h1-4,7,9-10,13-16H,5H2/t7-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=74.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.06521  SlogP: 0.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680238  Sterimol/B1: 2.81548  Sterimol/B2: 2.96122  Sterimol/B3: 4.00581
  Sterimol/B4: 4.83091  Sterimol/L: 15.0192 
 
 Surface and Volume Properties
  Accessible surface: 454.666  Positive charged surface: 265.085  Negative charged surface: 189.58  Volume: 221.625
  Hydrophobic surface: 280.307  Hydrophilic surface: 174.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.