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PUBCHEM-ZINC06403028

 MMsINC code: MMs03707673
Type: Ionized
Formula: C11H13N2O3S-
SMILES:   S(=O)(=O)([O-])CCCCn1c2c(nc1)cccc2
InChI:   InChI=1/C11H14N2O3S/c14-17(15,16)8-4-3-7-13-9-12-10-5-1-2-6-11(10)13/h1-2,5-6,9H,3-4,7-8H2,(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -2.1942  SlogP: 1.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568228  Sterimol/B1: 2.83277  Sterimol/B2: 3.291  Sterimol/B3: 3.46882
  Sterimol/B4: 5.76968  Sterimol/L: 14.7205 
 
 Surface and Volume Properties
  Accessible surface: 462.194  Positive charged surface: 243.204  Negative charged surface: 218.99  Volume: 223.125
  Hydrophobic surface: 315.275  Hydrophilic surface: 146.919
 
 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:


MMs03707672
PUBCHEM-ZINC06403028