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MAYBRIDGE-ZINC00148295

 MMsINC code: MMs02141179
Type: Neutral
Formula: C11H11N3O3S2
SMILES:   s1cccc1C(=O)NNc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C11H11N3O3S2/c12-19(16,17)9-5-3-8(4-6-9)13-14-11(15)10-2-1-7-18-10/h1-7,13H,(H,14,15)(H2,12,16,17)

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Potential Energy
Epot(MMFF94)=40.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.359 g/mol  logS: -3.08544  SlogP: 1.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180497  Sterimol/B1: 3.00042  Sterimol/B2: 3.03735  Sterimol/B3: 3.62171
  Sterimol/B4: 4.93106  Sterimol/L: 16.3462 
 
 Surface and Volume Properties
  Accessible surface: 496.352  Positive charged surface: 217.814  Negative charged surface: 278.538  Volume: 242.375
  Hydrophobic surface: 300.308  Hydrophilic surface: 196.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02141180
MAYBRIDGE-ZINC00148295