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PUBCHEM-ZINC03027324

 MMsINC code: MMs02982281
Type: Neutral
Formula: C20H28ClN3OS
SMILES:   Clc1cc(ccc1NC(=S)NCc1oc(cc1)CN(CCCC)CC)C
InChI:   InChI=1/C20H28ClN3OS/c1-4-6-11-24(5-2)14-17-9-8-16(25-17)13-22-20(26)23-19-10-7-15(3)12-18(19)21/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.983 g/mol  logS: -6.76829  SlogP: 5.88282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433028  Sterimol/B1: 2.51288  Sterimol/B2: 3.73943  Sterimol/B3: 5.39776
  Sterimol/B4: 8.72234  Sterimol/L: 20.5255 
 
 Surface and Volume Properties
  Accessible surface: 727.945  Positive charged surface: 454.396  Negative charged surface: 273.549  Volume: 387.75
  Hydrophobic surface: 584.319  Hydrophilic surface: 143.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02982282
PUBCHEM-ZINC03027324