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ENAMINE-ZINC05392345

 MMsINC code: MMs01609833
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC(C)C
InChI:   InChI=1/C11H12N2OS/c1-7(2)13-11(14)8-3-4-9-10(5-8)15-6-12-9/h3-7H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.87054  SlogP: 2.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443544  Sterimol/B1: 2.42975  Sterimol/B2: 3.09137  Sterimol/B3: 3.97845
  Sterimol/B4: 4.71545  Sterimol/L: 14.5044 
 
 Surface and Volume Properties
  Accessible surface: 434.102  Positive charged surface: 255.898  Negative charged surface: 178.204  Volume: 208
  Hydrophobic surface: 298.326  Hydrophilic surface: 135.776
 
 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.