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IBS-ZINC01300888

MMsINC code: MMs01766560

Type: Neutral
Formula: C22H15ClN4S
SMILES:   Clc1ccc(cc1)-c1nc(sc1)/C(=C/Nc1c2nc(ccc2ccc1)C)/C#N
InChI:   InChI=1/C22H15ClN4S/c1-14-5-6-16-3-2-4-19(21(16)26-14)25-12-17(11-24)22-27-20(13-28-22)15-7-9-18(23)10-8-15/h2-10,12-13,25H,1H3/b17-12+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.909 g/mol  logS: -6.34162  SlogP: 6.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133333  Sterimol/B1: 1.969  Sterimol/B2: 2.18031  Sterimol/B3: 2.512
  Sterimol/B4: 8.74564  Sterimol/L: 20.8095 
 
 Surface and Volume Properties
  Accessible surface: 670.006  Positive charged surface: 293.546  Negative charged surface: 370.869  Volume: 373.125
  Hydrophobic surface: 575.722  Hydrophilic surface: 94.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.