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IBS-ZINC02324452

 MMsINC code: MMs01832503
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(CC3)CC)cc1)cccc2
InChI:   InChI=1/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)16-9-7-15(8-10-16)23-21(26)20-19(22)17-5-3-4-6-18(17)27-20/h3-10H,2,11-14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -6.04386  SlogP: 4.9489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245381  Sterimol/B1: 2.12239  Sterimol/B2: 4.01504  Sterimol/B3: 4.86039
  Sterimol/B4: 4.93111  Sterimol/L: 22.2451 
 
 Surface and Volume Properties
  Accessible surface: 666.982  Positive charged surface: 393.431  Negative charged surface: 267.57  Volume: 372.375
  Hydrophobic surface: 598.606  Hydrophilic surface: 68.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01832504
IBS-ZINC02324452