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ASINEX-ZINC00612474

 MMsINC code: MMs00140764
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2c(nc1C(=O)NC(C)C)cccc2
InChI:   InChI=1/C11H12N2OS/c1-7(2)12-10(14)11-13-8-5-3-4-6-9(8)15-11/h3-7H,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.70236  SlogP: 2.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361465  Sterimol/B1: 2.43675  Sterimol/B2: 2.95996  Sterimol/B3: 3.98296
  Sterimol/B4: 4.83898  Sterimol/L: 14.2333 
 
 Surface and Volume Properties
  Accessible surface: 439.263  Positive charged surface: 247.159  Negative charged surface: 192.104  Volume: 209.625
  Hydrophobic surface: 321.808  Hydrophilic surface: 117.455
 
 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.