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CHEMDIV-ZINC04872206

 MMsINC code: MMs00958907
Type: Neutral
Formula: C21H39N3O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCN1CCC(CC1)C)C
InChI:   InChI=1/C21H39N3O2S/c1-16-4-6-18(7-5-16)20(25)23-19(10-15-27-3)21(26)22-11-14-24-12-8-17(2)9-13-24/h16-19H,4-15H2,1-3H3,(H,22,26)(H,23,25)/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.628 g/mol  logS: -4.66633  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545552  Sterimol/B1: 2.1856  Sterimol/B2: 2.54301  Sterimol/B3: 5.62772
  Sterimol/B4: 11.0784  Sterimol/L: 19.6023 
 
 Surface and Volume Properties
  Accessible surface: 737.715  Positive charged surface: 561.695  Negative charged surface: 176.02  Volume: 414.25
  Hydrophobic surface: 604.368  Hydrophilic surface: 133.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00958908
CHEMDIV-ZINC04872206