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CHEMBLOCK-ZINC04357733

 MMsINC code: MMs00548970
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1C)C(O)=O
InChI:   InChI=1/C11H12N2O4S/c1-6-2-3-7(13(16)17)4-8(6)10-12-9(5-18-10)11(14)15/h2-4,9-10,12H,5H2,1H3,(H,14,15)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=65.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -3.40682  SlogP: 1.78692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653455  Sterimol/B1: 2.00872  Sterimol/B2: 2.69586  Sterimol/B3: 3.7973
  Sterimol/B4: 8.24561  Sterimol/L: 12.9207 
 
 Surface and Volume Properties
  Accessible surface: 454.887  Positive charged surface: 227.389  Negative charged surface: 227.498  Volume: 228.625
  Hydrophobic surface: 231.432  Hydrophilic surface: 223.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00548971
CHEMBLOCK-ZINC04357733