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IBS-ZINC04620078

 MMsINC code: MMs01887433
Type: Neutral
Formula: C22H24ClN3OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1sc2nc3CCC(Cc3cc2c1N)CC
InChI:   InChI=1/C22H24ClN3OS/c1-2-13-5-8-18-15(11-13)12-17-19(24)20(28-22(17)26-18)21(27)25-10-9-14-3-6-16(23)7-4-14/h3-4,6-7,12-13H,2,5,8-11,24H2,1H3,(H,25,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.973 g/mol  logS: -7.09451  SlogP: 5.01921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219361  Sterimol/B1: 2.86787  Sterimol/B2: 3.06752  Sterimol/B3: 4.18529
  Sterimol/B4: 6.18291  Sterimol/L: 23.7373 
 
 Surface and Volume Properties
  Accessible surface: 695.643  Positive charged surface: 405.206  Negative charged surface: 284.5  Volume: 390.25
  Hydrophobic surface: 570.231  Hydrophilic surface: 125.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.