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ENAMINE-ZINC03348779

 MMsINC code: MMs01388156
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   s1cccc1\C=C\C(=O)NNc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H13N3O3S2/c14-21(18,19)12-6-3-10(4-7-12)15-16-13(17)8-5-11-2-1-9-20-11/h1-9,15H,(H,16,17)(H2,14,18,19)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -3.59126  SlogP: 1.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116368  Sterimol/B1: 2.99497  Sterimol/B2: 3.0672  Sterimol/B3: 3.62145
  Sterimol/B4: 4.9476  Sterimol/L: 18.7642 
 
 Surface and Volume Properties
  Accessible surface: 546.834  Positive charged surface: 243.697  Negative charged surface: 303.137  Volume: 273
  Hydrophobic surface: 348.808  Hydrophilic surface: 198.026
 
 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


MMs01388157
ENAMINE-ZINC03348779