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CHEMSTAR-ZINC06017619

 MMsINC code: MMs01120170
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=35.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -3.00482  SlogP: 1.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145404  Sterimol/B1: 2.37347  Sterimol/B2: 2.4595  Sterimol/B3: 4.87246
  Sterimol/B4: 6.87617  Sterimol/L: 11.1662 
 
 Surface and Volume Properties
  Accessible surface: 417.174  Positive charged surface: 210.993  Negative charged surface: 206.18  Volume: 206.125
  Hydrophobic surface: 238.89  Hydrophilic surface: 178.284
 
 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


MMs01120171
CHEMSTAR-ZINC06017619