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IBS-ZINC06017617

 MMsINC code: MMs01957263
Type: Neutral
Formula: C11H14N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C11H14N2O3S/c1-2-3-8-13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-7H,2-3,8H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=27.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -3.3946  SlogP: 1.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908364  Sterimol/B1: 2.13756  Sterimol/B2: 3.21508  Sterimol/B3: 4.16892
  Sterimol/B4: 7.59454  Sterimol/L: 12.9707 
 
 Surface and Volume Properties
  Accessible surface: 453.074  Positive charged surface: 255.278  Negative charged surface: 197.796  Volume: 225.375
  Hydrophobic surface: 295.895  Hydrophilic surface: 157.179
 
 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


MMs01957264
IBS-ZINC06017617