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PUBCHEM-ZINC00334946

 MMsINC code: MMs02657514
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S(=O)(=O)(N)c1cnccc1Nc1ccccc1
InChI:   InChI=1/C11H11N3O2S/c12-17(15,16)11-8-13-7-6-10(11)14-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -1.97367  SlogP: 1.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103558  Sterimol/B1: 2.97228  Sterimol/B2: 3.2355  Sterimol/B3: 4.17402
  Sterimol/B4: 5.3446  Sterimol/L: 12.7974 
 
 Surface and Volume Properties
  Accessible surface: 428.667  Positive charged surface: 250.85  Negative charged surface: 177.816  Volume: 216
  Hydrophobic surface: 285.863  Hydrophilic surface: 142.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02657515
PUBCHEM-ZINC00334946