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CHEMSTAR-ZINC04087916

 MMsINC code: MMs01101172
Type: Neutral
Formula: C22H17ClN4O2S
SMILES:   Clc1ccc(cc1)CC(=O)NC(=S)Nc1cc(ccc1C)-c1oc2cccnc2n1
InChI:   InChI=1/C22H17ClN4O2S/c1-13-4-7-15(21-27-20-18(29-21)3-2-10-24-20)12-17(13)25-22(30)26-19(28)11-14-5-8-16(23)9-6-14/h2-10,12H,11H2,1H3,(H2,25,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.923 g/mol  logS: -9.54174  SlogP: 4.90729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361094  Sterimol/B1: 2.09584  Sterimol/B2: 3.64785  Sterimol/B3: 3.67407
  Sterimol/B4: 11.7184  Sterimol/L: 18.7272 
 
 Surface and Volume Properties
  Accessible surface: 708.146  Positive charged surface: 385.901  Negative charged surface: 322.245  Volume: 386.375
  Hydrophobic surface: 553.269  Hydrophilic surface: 154.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.