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PUBCHEM-ZINC03061696

 MMsINC code: MMs02988244
Type: Neutral
Formula: C20H28ClN3O2S
SMILES:   Clc1cc(NC(=S)NCc2oc(cc2)CN(CCCC)CC)c(OC)cc1
InChI:   InChI=1/C20H28ClN3O2S/c1-4-6-11-24(5-2)14-17-9-8-16(26-17)13-22-20(27)23-18-12-15(21)7-10-19(18)25-3/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.982 g/mol  logS: -6.34475  SlogP: 5.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805779  Sterimol/B1: 2.48987  Sterimol/B2: 5.22501  Sterimol/B3: 5.36142
  Sterimol/B4: 8.73385  Sterimol/L: 19.2357 
 
 Surface and Volume Properties
  Accessible surface: 749.99  Positive charged surface: 488.764  Negative charged surface: 261.226  Volume: 397.75
  Hydrophobic surface: 593.088  Hydrophilic surface: 156.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02988245
PUBCHEM-ZINC03061696