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ASINEX-ZINC00412044

 MMsINC code: MMs00129354
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1ccnc1N(Cc1cc(N)ccc1)C(=O)C
InChI:   InChI=1/C12H13N3OS/c1-9(16)15(12-14-5-6-17-12)8-10-3-2-4-11(13)7-10/h2-7H,8,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -2.44849  SlogP: 2.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118291  Sterimol/B1: 2.49813  Sterimol/B2: 3.34306  Sterimol/B3: 3.58382
  Sterimol/B4: 8.04632  Sterimol/L: 12.4931 
 
 Surface and Volume Properties
  Accessible surface: 435.668  Positive charged surface: 262.9  Negative charged surface: 172.767  Volume: 231
  Hydrophobic surface: 317.9  Hydrophilic surface: 117.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.