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IBS-ZINC06366387

 MMsINC code: MMs01957423
Type: Ionized
Formula: C11H13N2O3S-
SMILES:   S(=O)(=O)([O-])c1nc2c(n1C(CC)C)cccc2
InChI:   InChI=1/C11H14N2O3S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -3.27811  SlogP: 2.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159979  Sterimol/B1: 2.45044  Sterimol/B2: 2.97428  Sterimol/B3: 4.80631
  Sterimol/B4: 7.54824  Sterimol/L: 11.7636 
 
 Surface and Volume Properties
  Accessible surface: 433.926  Positive charged surface: 213.167  Negative charged surface: 220.759  Volume: 223.375
  Hydrophobic surface: 270.355  Hydrophilic surface: 163.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01957422
IBS-ZINC06366387