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ASINEX-ZINC06017618

 MMsINC code: MMs00441551
Type: Neutral
Formula: C11H14N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C11H14N2O3S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)17(14,15)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=34.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -3.08115  SlogP: 1.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110489  Sterimol/B1: 2.23509  Sterimol/B2: 2.29028  Sterimol/B3: 4.04286
  Sterimol/B4: 8.0981  Sterimol/L: 11.875 
 
 Surface and Volume Properties
  Accessible surface: 434.327  Positive charged surface: 236.428  Negative charged surface: 197.899  Volume: 223.375
  Hydrophobic surface: 263.463  Hydrophilic surface: 170.864
 
 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


MMs00441552
ASINEX-ZINC06017618