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PUBCHEM-ZINC06403028

 MMsINC code: MMs03707672
Type: Neutral
Formula: C11H14N2O3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -2.12268  SlogP: 1.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536336  Sterimol/B1: 2.60916  Sterimol/B2: 3.16769  Sterimol/B3: 3.56165
  Sterimol/B4: 6.00865  Sterimol/L: 15.017 
 
 Surface and Volume Properties
  Accessible surface: 469.005  Positive charged surface: 267.669  Negative charged surface: 201.337  Volume: 226.625
  Hydrophobic surface: 316.826  Hydrophilic surface: 152.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03707673
PUBCHEM-ZINC06403028