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CHEMBLOCK-ZINC00032991

 MMsINC code: MMs00486044
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])c(cc1)C)C(O)=O
InChI:   InChI=1/C11H12N2O4S/c1-6-2-3-7(4-9(6)13(16)17)10-12-8(5-18-10)11(14)15/h2-4,8,10,12H,5H2,1H3,(H,14,15)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=68.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -3.09337  SlogP: 1.78692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718375  Sterimol/B1: 3.1009  Sterimol/B2: 4.25443  Sterimol/B3: 4.41865
  Sterimol/B4: 4.69536  Sterimol/L: 13.7278 
 
 Surface and Volume Properties
  Accessible surface: 452.864  Positive charged surface: 220.776  Negative charged surface: 232.089  Volume: 227.375
  Hydrophobic surface: 232.04  Hydrophilic surface: 220.824
 
 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


MMs00486045
CHEMBLOCK-ZINC00032991