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ASINEX-ZINC04966442

 MMsINC code: MMs00415197
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2sc3c(n2)cccc3)c(cc1)C
InChI:   InChI=1/C21H22ClN3OS/c1-14-6-7-16(22)12-18(14)23-20(26)13-25-10-8-15(9-11-25)21-24-17-4-2-3-5-19(17)27-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -5.15286  SlogP: 5.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330802  Sterimol/B1: 3.23164  Sterimol/B2: 3.31484  Sterimol/B3: 4.04476
  Sterimol/B4: 7.51927  Sterimol/L: 20.3648 
 
 Surface and Volume Properties
  Accessible surface: 669.688  Positive charged surface: 389.683  Negative charged surface: 280.006  Volume: 370.375
  Hydrophobic surface: 618.165  Hydrophilic surface: 51.523
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415198
ASINEX-ZINC04966442