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PUBCHEM-ZINC03665636

 MMsINC code: MMs03037067
Type: Neutral
Formula: C21H20ClN3OS
SMILES:   Clc1cc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)ccc1OC
InChI:   InChI=1/C21H20ClN3OS/c1-26-20-10-9-18(12-19(20)22)24-21(27)25(14-16-6-3-2-4-7-16)15-17-8-5-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -5.83811  SlogP: 5.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10708  Sterimol/B1: 2.76309  Sterimol/B2: 5.65968  Sterimol/B3: 6.1004
  Sterimol/B4: 8.36577  Sterimol/L: 16.3577 
 
 Surface and Volume Properties
  Accessible surface: 644.56  Positive charged surface: 376.592  Negative charged surface: 267.969  Volume: 374.25
  Hydrophobic surface: 569.29  Hydrophilic surface: 75.27
 
 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.