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ASINEX-ZINC01229664

 MMsINC code: MMs00233312
Type: Neutral
Formula: C11H12N2OS
SMILES:   S1C(Cc2ccccc2C)C(=O)NC1=N
InChI:   InChI=1/C11H12N2OS/c1-7-4-2-3-5-8(7)6-9-10(14)13-11(12)15-9/h2-5,9H,6H2,1H3,(H2,12,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -3.85115  SlogP: 1.70386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672274  Sterimol/B1: 1.9762  Sterimol/B2: 2.86617  Sterimol/B3: 3.30438
  Sterimol/B4: 6.72132  Sterimol/L: 12.5827 
 
 Surface and Volume Properties
  Accessible surface: 417.519  Positive charged surface: 222.528  Negative charged surface: 194.992  Volume: 206.125
  Hydrophobic surface: 245.404  Hydrophilic surface: 172.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.