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CHEMDIV-ZINC05051241

 MMsINC code: MMs00983500
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1C(CCCC1C)C)COc1c-2cccc1
InChI:   InChI=1/C22H28N2O2S/c1-15-7-5-8-16(2)24(15)12-6-11-23-22(25)20-13-17-14-26-19-10-4-3-9-18(19)21(17)27-20/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3,(H,23,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.41387  SlogP: 4.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362993  Sterimol/B1: 2.35761  Sterimol/B2: 3.4311  Sterimol/B3: 6.0754
  Sterimol/B4: 6.74039  Sterimol/L: 20.0498 
 
 Surface and Volume Properties
  Accessible surface: 671.932  Positive charged surface: 442.953  Negative charged surface: 228.979  Volume: 380
  Hydrophobic surface: 564.004  Hydrophilic surface: 107.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00983501
CHEMDIV-ZINC05051241