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ENAMINE-ZINC06167927

 MMsINC code: MMs01659192
Type: Tautomer
Formula: C13H15N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)c1nccn1C
InChI:   InChI=1/C13H15N3O3S/c1-15(2)20(18,19)11-6-4-5-10(9-11)12(17)13-14-7-8-16(13)3/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.347 g/mol  logS: -1.7013  SlogP: 1.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481682  Sterimol/B1: 2.11099  Sterimol/B2: 3.35405  Sterimol/B3: 3.65877
  Sterimol/B4: 7.03331  Sterimol/L: 15.0198 
 
 Surface and Volume Properties
  Accessible surface: 500.092  Positive charged surface: 354.423  Negative charged surface: 145.669  Volume: 263
  Hydrophobic surface: 394.334  Hydrophilic surface: 105.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01659191
ENAMINE-ZINC06167927