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ASINEX-ZINC02500778

 MMsINC code: MMs00273644
Type: Neutral
Formula: C11H13N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nncn1C
InChI:   InChI=1/C11H13N5O3S2/c1-16-7-13-15-11(16)20-6-10(17)14-8-2-4-9(5-3-8)21(12,18)19/h2-5,7H,6H2,1H3,(H,14,17)(H2,12,18,19)

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Potential Energy
Epot(MMFF94)=31.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.389 g/mol  logS: -3.72357  SlogP: 0.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198325  Sterimol/B1: 2.30814  Sterimol/B2: 3.01647  Sterimol/B3: 3.34813
  Sterimol/B4: 5.71682  Sterimol/L: 18.4729 
 
 Surface and Volume Properties
  Accessible surface: 540.998  Positive charged surface: 323.425  Negative charged surface: 217.573  Volume: 268.125
  Hydrophobic surface: 289.419  Hydrophilic surface: 251.579
 
 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


MMs00273645
ASINEX-ZINC02500778