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CHEMDIV-ZINC04872206

 MMsINC code: MMs00958908
Type: Ionized
Formula: C21H40N3O2S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCC[NH+]1CCC(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)/p+1/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.636 g/mol  logS: -4.64194  SlogP: 1.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497029  Sterimol/B1: 2.31508  Sterimol/B2: 2.35196  Sterimol/B3: 5.14939
  Sterimol/B4: 12.3386  Sterimol/L: 18.2185 
 
 Surface and Volume Properties
  Accessible surface: 757.719  Positive charged surface: 585.442  Negative charged surface: 172.277  Volume: 424.25
  Hydrophobic surface: 596.49  Hydrophilic surface: 161.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00958907
CHEMDIV-ZINC04872206