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PUBCHEM-ZINC02983695

 MMsINC code: MMs02974338
Type: Neutral
Formula: C24H20ClN3O3S
SMILES:   Clc1cc2nc(oc2cc1)-c1cc(NC(=S)NC(=O)c2ccc(OCCC)cc2)ccc1
InChI:   InChI=1/C24H20ClN3O3S/c1-2-12-30-19-9-6-15(7-10-19)22(29)28-24(32)26-18-5-3-4-16(13-18)23-27-20-14-17(25)8-11-21(20)31-23/h3-11,13-14H,2,12H2,1H3,(H2,26,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.961 g/mol  logS: -9.44768  SlogP: 6.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197313  Sterimol/B1: 2.49241  Sterimol/B2: 5.203  Sterimol/B3: 5.94636
  Sterimol/B4: 6.42381  Sterimol/L: 25.0124 
 
 Surface and Volume Properties
  Accessible surface: 772.18  Positive charged surface: 412.637  Negative charged surface: 359.543  Volume: 417.625
  Hydrophobic surface: 601.956  Hydrophilic surface: 170.224
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.