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IBS-ZINC06366387

 MMsINC code: MMs01957422
Type: Neutral
Formula: C11H14N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1C(CC)C)cccc2
InChI:   InChI=1/C11H14N2O3S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -3.20659  SlogP: 1.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154536  Sterimol/B1: 2.22569  Sterimol/B2: 2.52407  Sterimol/B3: 4.69924
  Sterimol/B4: 8.22119  Sterimol/L: 11.5972 
 
 Surface and Volume Properties
  Accessible surface: 437.683  Positive charged surface: 228.264  Negative charged surface: 209.419  Volume: 221.875
  Hydrophobic surface: 260.235  Hydrophilic surface: 177.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01957423
IBS-ZINC06366387