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CHEMDIV-ZINC06736860

 MMsINC code: MMs01004935
Type: Neutral
Formula: C11H12N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)c2[nH]nc(c2)C)cc1
InChI:   InChI=1/C11H12N4O3S/c1-7-6-10(15-14-7)11(16)13-8-2-4-9(5-3-8)19(12,17)18/h2-6H,1H3,(H,13,16)(H,14,15)(H2,12,17,18)

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Potential Energy
Epot(MMFF94)=25.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.308 g/mol  logS: -2.48383  SlogP: 0.61782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233124  Sterimol/B1: 3.05152  Sterimol/B2: 3.1874  Sterimol/B3: 3.23011
  Sterimol/B4: 4.36745  Sterimol/L: 16.8931 
 
 Surface and Volume Properties
  Accessible surface: 485.819  Positive charged surface: 257.958  Negative charged surface: 227.862  Volume: 235.5
  Hydrophobic surface: 253.819  Hydrophilic surface: 232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01004936
CHEMDIV-ZINC06736860