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PUBCHEM-ZINC06756640

 MMsINC code: MMs03852478
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1ccc(NC(=S)N(Cc2cc3OCOc3cc2)Cc2cccnc2)cc1
InChI:   InChI=1/C21H18ClN3O2S/c22-17-4-6-18(7-5-17)24-21(28)25(13-16-2-1-9-23-11-16)12-15-3-8-19-20(10-15)27-14-26-19/h1-11H,12-14H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -5.74283  SlogP: 5.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102077  Sterimol/B1: 3.41498  Sterimol/B2: 3.64519  Sterimol/B3: 4.27448
  Sterimol/B4: 10.3284  Sterimol/L: 16.7899 
 
 Surface and Volume Properties
  Accessible surface: 640.673  Positive charged surface: 361.891  Negative charged surface: 278.782  Volume: 369
  Hydrophobic surface: 517.542  Hydrophilic surface: 123.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.