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PUBCHEM-ZINC04456887

 MMsINC code: MMs03121896
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)CSc1ccccc1
InChI:   InChI=1/C21H20ClN3O2S/c22-17-8-4-6-15(12-17)20-23-21(27-24-20)16-7-5-11-25(13-16)19(26)14-28-18-9-2-1-3-10-18/h1-4,6,8-10,12,16H,5,7,11,13-14H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -7.26231  SlogP: 4.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030908  Sterimol/B1: 3.81751  Sterimol/B2: 3.94836  Sterimol/B3: 4.54037
  Sterimol/B4: 5.34584  Sterimol/L: 22.0396 
 
 Surface and Volume Properties
  Accessible surface: 690.868  Positive charged surface: 355.47  Negative charged surface: 335.397  Volume: 375.125
  Hydrophobic surface: 578.829  Hydrophilic surface: 112.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.