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IBS-ZINC02694798

 MMsINC code: MMs01869874
Type: Neutral
Formula: C13H10N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C13H10N4O3S2/c14-22(19,20)9-3-4-10-11(6-9)21-13(16-10)17-12(18)8-2-1-5-15-7-8/h1-7H,(H2,14,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=34.8807 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: 0.0136942  Sterimol/B1: 2.94808  Sterimol/B2: 3.0148  Sterimol/B3: 3.13071
  Sterimol/B4: 5.09865  Sterimol/L: 17.9923 
 
 Surface and Volume Properties
  Accessible surface: 525.615  Positive charged surface: 282.08  Negative charged surface: 243.536  Volume: 268.875
  Hydrophobic surface: 310.968  Hydrophilic surface: 214.647
 
 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


MMs01869875
IBS-ZINC02694798