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CHEMDIV-ZINC06806336

MMsINC code: MMs01033660

Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1cc(NC(=O)c2cc3sc(nc3cc2)N2CCOCC2)c(OC)cc1
InChI:   InChI=1/C19H18ClN3O3S/c1-25-16-5-3-13(20)11-15(16)21-18(24)12-2-4-14-17(10-12)27-19(22-14)23-6-8-26-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -5.64528  SlogP: 4.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194175  Sterimol/B1: 2.48471  Sterimol/B2: 2.58465  Sterimol/B3: 3.79607
  Sterimol/B4: 8.48602  Sterimol/L: 19.3499 
 
 Surface and Volume Properties
  Accessible surface: 644.799  Positive charged surface: 407.407  Negative charged surface: 237.392  Volume: 351.125
  Hydrophobic surface: 557.529  Hydrophilic surface: 87.27
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.