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ENAMINE-ZINC01002465

 MMsINC code: MMs01237275
Type: Neutral
Formula: C13H10N4O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)c1nccnc1
InChI:   InChI=1/C13H10N4O3S2/c1-22(19,20)8-2-3-9-11(6-8)21-13(16-9)17-12(18)10-7-14-4-5-15-10/h2-7H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=78.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.38 g/mol  logS: -2.41905  SlogP: 1.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185662  Sterimol/B1: 2.03042  Sterimol/B2: 3.75501  Sterimol/B3: 4.21264
  Sterimol/B4: 4.44087  Sterimol/L: 18.4294 
 
 Surface and Volume Properties
  Accessible surface: 528.971  Positive charged surface: 305.354  Negative charged surface: 223.618  Volume: 271.75
  Hydrophobic surface: 354.013  Hydrophilic surface: 174.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.