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CHEMDIV-ZINC04872200

 MMsINC code: MMs00958905
Type: Neutral
Formula: C23H43N3O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCCN1CC(CC(C1)C)C)C
InChI:   InChI=1/C23H43N3O2S/c1-17-6-8-20(9-7-17)22(27)25-21(10-13-29-4)23(28)24-11-5-12-26-15-18(2)14-19(3)16-26/h17-21H,5-16H2,1-4H3,(H,24,28)(H,25,27)/t17-,18-,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.682 g/mol  logS: -4.75642  SlogP: 3.5348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482709  Sterimol/B1: 2.13231  Sterimol/B2: 2.54398  Sterimol/B3: 5.59958
  Sterimol/B4: 10.8875  Sterimol/L: 19.5873 
 
 Surface and Volume Properties
  Accessible surface: 788.893  Positive charged surface: 598.506  Negative charged surface: 190.387  Volume: 448.5
  Hydrophobic surface: 637.757  Hydrophilic surface: 151.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00958906
CHEMDIV-ZINC04872200