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ANALYTICONDISCOVERY-ZINC08296694

 MMsINC code: MMs00039517
Type: Neutral
Formula: C24H20ClN3O4S
SMILES:   Clc1cc(-c2cc3c(NC(=O)C4N(CCC4NC(=O)c4sccc4)C3=O)cc2)c(OC)cc1
InChI:   InChI=1/C24H20ClN3O4S/c1-32-19-7-5-14(25)12-15(19)13-4-6-17-16(11-13)24(31)28-9-8-18(21(28)23(30)26-17)27-22(29)20-3-2-10-33-20/h2-7,10-12,18,21H,8-9H2,1H3,(H,26,30)(H,27,29)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.96 g/mol  logS: -7.08475  SlogP: 4.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074679  Sterimol/B1: 2.63438  Sterimol/B2: 3.74012  Sterimol/B3: 4.72581
  Sterimol/B4: 9.03561  Sterimol/L: 19.8386 
 
 Surface and Volume Properties
  Accessible surface: 737.168  Positive charged surface: 391.409  Negative charged surface: 340.882  Volume: 419
  Hydrophobic surface: 610.184  Hydrophilic surface: 126.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.