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ASINEX-ZINC00422175

 MMsINC code: MMs00134139
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1C)-c1cc(ccc1)C
InChI:   InChI=1/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -4.65595  SlogP: 2.32642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138236  Sterimol/B1: 2.39882  Sterimol/B2: 2.5473  Sterimol/B3: 2.78145
  Sterimol/B4: 6.11134  Sterimol/L: 16.4865 
 
 Surface and Volume Properties
  Accessible surface: 483.643  Positive charged surface: 284.627  Negative charged surface: 199.016  Volume: 240
  Hydrophobic surface: 310.793  Hydrophilic surface: 172.85
 
 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


MMs00134140
ASINEX-ZINC00422175