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ASINEX-ZINC01340135

 MMsINC code: MMs00239519
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1ccc(cc1)-c1n(CC(C)C)c(SCC(=O)N2CCCCC2CC)nc1
InChI:   InChI=1/C22H30ClN3OS/c1-4-19-7-5-6-12-25(19)21(27)15-28-22-24-13-20(26(22)14-16(2)3)17-8-10-18(23)11-9-17/h8-11,13,16,19H,4-7,12,14-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -6.71618  SlogP: 6.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386392  Sterimol/B1: 2.4268  Sterimol/B2: 3.2805  Sterimol/B3: 5.0801
  Sterimol/B4: 7.18748  Sterimol/L: 19.978 
 
 Surface and Volume Properties
  Accessible surface: 696.3  Positive charged surface: 451.65  Negative charged surface: 244.651  Volume: 408.375
  Hydrophobic surface: 579.171  Hydrophilic surface: 117.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.