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PUBCHEM-ZINC05930680

 MMsINC code: MMs03449300
Type: Neutral
Formula: C14H11ClN2OS
SMILES:   Clc1cc(cc(S(=O)c2cccc(N)c2C#N)c1)C
InChI:   InChI=1/C14H11ClN2OS/c1-9-5-10(15)7-11(6-9)19(18)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.774 g/mol  logS: -4.77893  SlogP: 3.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131109  Sterimol/B1: 2.68493  Sterimol/B2: 2.82256  Sterimol/B3: 4.92571
  Sterimol/B4: 7.20829  Sterimol/L: 11.8232 
 
 Surface and Volume Properties
  Accessible surface: 479.407  Positive charged surface: 239.874  Negative charged surface: 239.533  Volume: 256.25
  Hydrophobic surface: 339.137  Hydrophilic surface: 140.27
 
 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.