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IFLAB-ZINC02484791

 MMsINC code: MMs01991933
Type: Neutral
Formula: C12H16N2O3S
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)

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Potential Energy
Epot(MMFF94)=27.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.90982  SlogP: 2.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688467  Sterimol/B1: 2.68295  Sterimol/B2: 3.5597  Sterimol/B3: 4.15056
  Sterimol/B4: 7.2083  Sterimol/L: 13.9394 
 
 Surface and Volume Properties
  Accessible surface: 482.847  Positive charged surface: 282.035  Negative charged surface: 200.811  Volume: 242.25
  Hydrophobic surface: 325.515  Hydrophilic surface: 157.332
 
 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


MMs01991934
IFLAB-ZINC02484791