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ASINEX-ZINC00092055

 MMsINC code: MMs00073495
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C11H13N3O2S/c1-8-7-9(2)14(13-8)10-3-5-11(6-4-10)17(12,15)16/h3-7H,1-2H3,(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.39218  SlogP: 1.13654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556415  Sterimol/B1: 2.32577  Sterimol/B2: 2.48558  Sterimol/B3: 3.72366
  Sterimol/B4: 6.17001  Sterimol/L: 14.2911 
 
 Surface and Volume Properties
  Accessible surface: 459.442  Positive charged surface: 244.927  Negative charged surface: 214.515  Volume: 223.875
  Hydrophobic surface: 308.772  Hydrophilic surface: 150.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00073496
ASINEX-ZINC00092055