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CHEMDIV-ZINC04939244

 MMsINC code: MMs00971818
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1c-2c(cc1C(=O)NCCN1CCCCC1C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C22H27N3O2S/c1-3-25-18-10-5-4-9-16(18)20-17(22(25)27)14-19(28-20)21(26)23-11-13-24-12-7-6-8-15(24)2/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.25782  SlogP: 3.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275745  Sterimol/B1: 2.6736  Sterimol/B2: 3.05993  Sterimol/B3: 4.68873
  Sterimol/B4: 7.35567  Sterimol/L: 20.4447 
 
 Surface and Volume Properties
  Accessible surface: 677.452  Positive charged surface: 438.162  Negative charged surface: 239.29  Volume: 388.75
  Hydrophobic surface: 554.576  Hydrophilic surface: 122.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00971819
CHEMDIV-ZINC04939244