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PUBCHEM-ZINC03662287

 MMsINC code: MMs03036235
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCCN2CCC(CC2)C)c(cc1)C
InChI:   InChI=1/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-21-15-19(23)7-6-18(21)2/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -6.55904  SlogP: 5.82882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102562  Sterimol/B1: 2.03868  Sterimol/B2: 3.28634  Sterimol/B3: 7.81522
  Sterimol/B4: 9.60143  Sterimol/L: 17.6683 
 
 Surface and Volume Properties
  Accessible surface: 725.531  Positive charged surface: 438.708  Negative charged surface: 286.822  Volume: 411.375
  Hydrophobic surface: 650.201  Hydrophilic surface: 75.33
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036236
PUBCHEM-ZINC03662287