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IBS-ZINC06366355

 MMsINC code: MMs01957421
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1352 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: 0.160097  Sterimol/B1: 2.45095  Sterimol/B2: 2.97123  Sterimol/B3: 4.80536
  Sterimol/B4: 7.55329  Sterimol/L: 11.7609 
 
 Surface and Volume Properties
  Accessible surface: 429.406  Positive charged surface: 213.594  Negative charged surface: 215.812  Volume: 223.25
  Hydrophobic surface: 266.405  Hydrophilic surface: 163.001
 
 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:


MMs01957420
IBS-ZINC06366355