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CHEMBRIDGE-ZINC04867979

 MMsINC code: MMs00806151
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1C
InChI:   InChI=1/C11H12N2OS/c1-3-11(14)13-8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.4735  SlogP: 2.95322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209695  Sterimol/B1: 2.55439  Sterimol/B2: 2.57415  Sterimol/B3: 3.07087
  Sterimol/B4: 5.81169  Sterimol/L: 14.8844 
 
 Surface and Volume Properties
  Accessible surface: 433.179  Positive charged surface: 263.288  Negative charged surface: 169.891  Volume: 209
  Hydrophobic surface: 349.715  Hydrophilic surface: 83.464
 
 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.