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ASINEX-ZINC00134237

 MMsINC code: MMs00080806
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C12H12N2OS/c1-9(15)14-12-13-8-11(16-12)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.02155  SlogP: 2.69227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989086  Sterimol/B1: 3.235  Sterimol/B2: 3.51264  Sterimol/B3: 4.48854
  Sterimol/B4: 4.51191  Sterimol/L: 14.2017 
 
 Surface and Volume Properties
  Accessible surface: 451.444  Positive charged surface: 270.644  Negative charged surface: 180.8  Volume: 221.25
  Hydrophobic surface: 376.499  Hydrophilic surface: 74.945
 
 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.