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CHEMBLOCK-ZINC04784438

 MMsINC code: MMs00579825
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1ccc(N2C(=O)C(NCC3CCN(CC3)Cc3sccc3)CC2=O)cc1
InChI:   InChI=1/C21H24ClN3O2S/c22-16-3-5-17(6-4-16)25-20(26)12-19(21(25)27)23-13-15-7-9-24(10-8-15)14-18-2-1-11-28-18/h1-6,11,15,19,23H,7-10,12-14H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -4.50145  SlogP: 3.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577726  Sterimol/B1: 2.92168  Sterimol/B2: 3.77285  Sterimol/B3: 4.46684
  Sterimol/B4: 6.40968  Sterimol/L: 21.5516 
 
 Surface and Volume Properties
  Accessible surface: 699.905  Positive charged surface: 390.482  Negative charged surface: 309.423  Volume: 385.5
  Hydrophobic surface: 614.329  Hydrophilic surface: 85.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00579826
CHEMBLOCK-ZINC04784438