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PUBCHEM-ZINC06912276

 MMsINC code: MMs03901826
Type: Neutral
Formula: C20H24ClN3O2S
SMILES:   Clc1sc(cc1)C(=O)CCC(=O)Nc1ccc(N2CCN(CC2)C)cc1C
InChI:   InChI=1/C20H24ClN3O2S/c1-14-13-15(24-11-9-23(2)10-12-24)3-4-16(14)22-20(26)8-5-17(25)18-6-7-19(21)27-18/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.95 g/mol  logS: -4.43689  SlogP: 4.06332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020566  Sterimol/B1: 2.06623  Sterimol/B2: 3.06231  Sterimol/B3: 3.38439
  Sterimol/B4: 9.85519  Sterimol/L: 21.4631 
 
 Surface and Volume Properties
  Accessible surface: 686.375  Positive charged surface: 428.941  Negative charged surface: 257.434  Volume: 374.875
  Hydrophobic surface: 606.25  Hydrophilic surface: 80.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03901827
PUBCHEM-ZINC06912276