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IFLAB-ZINC02484791

 MMsINC code: MMs01991934
Type: Ionized
Formula: C12H15N2O3S-
SMILES:   S(=O)(=O)([O-])c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C12H16N2O3S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)18(15,16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -3.98134  SlogP: 2.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645514  Sterimol/B1: 2.89152  Sterimol/B2: 3.40587  Sterimol/B3: 4.16928
  Sterimol/B4: 6.94554  Sterimol/L: 13.8379 
 
 Surface and Volume Properties
  Accessible surface: 478.746  Positive charged surface: 261.419  Negative charged surface: 217.327  Volume: 241
  Hydrophobic surface: 329.171  Hydrophilic surface: 149.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01991933
IFLAB-ZINC02484791