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CHEMBRIDGE-ZINC04750064

 MMsINC code: MMs00783547
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c(C(=O)N)c(C)c(C#N)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C17H17N3O2S/c1-3-12(11-7-5-4-6-8-11)16(22)20-17-13(9-18)10(2)14(23-17)15(19)21/h4-8,12H,3H2,1-2H3,(H2,19,21)(H,20,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.01478  SlogP: 3.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543471  Sterimol/B1: 2.59259  Sterimol/B2: 3.25026  Sterimol/B3: 4.33767
  Sterimol/B4: 7.67143  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 570.181  Positive charged surface: 326.122  Negative charged surface: 244.059  Volume: 304.875
  Hydrophobic surface: 364.133  Hydrophilic surface: 206.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.