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KEYORGANICS-ZINC01386418

 MMsINC code: MMs02096623
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1ccc(Sc2nc(ncc2C(=O)N2CCOCC2)-c2ccccc2)cc1
InChI:   InChI=1/C21H18ClN3O2S/c22-16-6-8-17(9-7-16)28-20-18(21(26)25-10-12-27-13-11-25)14-23-19(24-20)15-4-2-1-3-5-15/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -7.19583  SlogP: 4.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12358  Sterimol/B1: 4.05042  Sterimol/B2: 4.11848  Sterimol/B3: 4.81817
  Sterimol/B4: 8.09365  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 633.682  Positive charged surface: 356.704  Negative charged surface: 271.694  Volume: 369.375
  Hydrophobic surface: 544.318  Hydrophilic surface: 89.364
 
 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.