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ASINEX-ZINC06023638

 MMsINC code: MMs00441561
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C10H12N2O3S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-6H,2,7H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=27.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -2.87938  SlogP: 1.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073857  Sterimol/B1: 2.32461  Sterimol/B2: 2.41155  Sterimol/B3: 3.70571
  Sterimol/B4: 7.73705  Sterimol/L: 11.7486 
 
 Surface and Volume Properties
  Accessible surface: 422.367  Positive charged surface: 229.353  Negative charged surface: 193.013  Volume: 207.5
  Hydrophobic surface: 266.553  Hydrophilic surface: 155.814
 
 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


MMs00441562
ASINEX-ZINC06023638