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IFLAB-ZINC01917470

 MMsINC code: MMs01988156
Type: Neutral
Formula: C13H10N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C13H10N4O3S2/c14-22(19,20)9-1-2-10-11(7-9)21-13(16-10)17-12(18)8-3-5-15-6-4-8/h1-7H,(H2,14,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=28.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.38 g/mol  logS: -3.61019  SlogP: 1.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140296  Sterimol/B1: 2.5287  Sterimol/B2: 2.71249  Sterimol/B3: 3.43766
  Sterimol/B4: 5.49476  Sterimol/L: 17.3292 
 
 Surface and Volume Properties
  Accessible surface: 531.277  Positive charged surface: 286.511  Negative charged surface: 244.766  Volume: 268.625
  Hydrophobic surface: 313.972  Hydrophilic surface: 217.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01988157
IFLAB-ZINC01917470