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ASINEX-ZINC01355730

 MMsINC code: MMs00244157
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1Cc1ccccc1)C
InChI:   InChI=1/C12H13N3O2S/c1-9-13-14-12(18-8-11(16)17)15(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.25656  SlogP: 2.07792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777834  Sterimol/B1: 2.55337  Sterimol/B2: 2.59575  Sterimol/B3: 3.87389
  Sterimol/B4: 8.31344  Sterimol/L: 13.9949 
 
 Surface and Volume Properties
  Accessible surface: 472.426  Positive charged surface: 263.728  Negative charged surface: 208.698  Volume: 242.125
  Hydrophobic surface: 294.722  Hydrophilic surface: 177.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00244158
ASINEX-ZINC01355730