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KEYORGANICS-ZINC01394761

 MMsINC code: MMs02102292
Type: Neutral
Formula: C21H18ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(Oc2nc(SC)ncc2C(OCC)=O)ccc1
InChI:   InChI=1/C21H18ClN3O4S/c1-3-28-20(27)17-12-23-21(30-2)25-19(17)29-16-6-4-5-15(11-16)24-18(26)13-7-9-14(22)10-8-13/h4-12H,3H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.911 g/mol  logS: -7.41807  SlogP: 5.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153286  Sterimol/B1: 2.47189  Sterimol/B2: 4.68875  Sterimol/B3: 5.29925
  Sterimol/B4: 10.5184  Sterimol/L: 19.6086 
 
 Surface and Volume Properties
  Accessible surface: 740.393  Positive charged surface: 411.378  Negative charged surface: 329.015  Volume: 391.25
  Hydrophobic surface: 579.764  Hydrophilic surface: 160.629
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.