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ASINEX-ZINC00288415

 MMsINC code: MMs00109714
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1ccnc1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H12N2OS/c1-8-3-4-10(7-9(8)2)11(15)14-12-13-5-6-16-12/h3-7H,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.77408  SlogP: 3.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082414  Sterimol/B1: 2.19155  Sterimol/B2: 2.51197  Sterimol/B3: 3.13771
  Sterimol/B4: 5.14936  Sterimol/L: 14.5537 
 
 Surface and Volume Properties
  Accessible surface: 444.367  Positive charged surface: 249.378  Negative charged surface: 194.989  Volume: 219
  Hydrophobic surface: 373.254  Hydrophilic surface: 71.113
 
 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.