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CHEMBRIDGE-ZINC00104188

 MMsINC code: MMs00588345
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)\C(=C/c1ccccc1)\C#N
InChI:   InChI=1/C18H15N3O2S/c19-10-12(9-11-5-2-1-3-6-11)17(23)21-18-15(16(20)22)13-7-4-8-14(13)24-18/h1-3,5-6,9H,4,7-8H2,(H2,20,22)(H,21,23)/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.03837  SlogP: 2.88132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604277  Sterimol/B1: 2.51731  Sterimol/B2: 3.10362  Sterimol/B3: 3.71187
  Sterimol/B4: 8.92963  Sterimol/L: 14.5344 
 
 Surface and Volume Properties
  Accessible surface: 580.107  Positive charged surface: 348.564  Negative charged surface: 231.543  Volume: 310.125
  Hydrophobic surface: 395.802  Hydrophilic surface: 184.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.