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IFLAB-ZINC05181269

 MMsINC code: MMs02077469
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C20H20ClN3O3S/c1-26-16-5-3-4-14(18(16)27-2)19(25)23-8-10-24(11-9-23)20-22-15-7-6-13(21)12-17(15)28-20/h3-7,12H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.41751  SlogP: 3.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117819  Sterimol/B1: 2.2279  Sterimol/B2: 4.49656  Sterimol/B3: 5.26305
  Sterimol/B4: 7.46511  Sterimol/L: 19.3228 
 
 Surface and Volume Properties
  Accessible surface: 658.812  Positive charged surface: 414.893  Negative charged surface: 243.919  Volume: 370
  Hydrophobic surface: 577.035  Hydrophilic surface: 81.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.