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CHEMDIV-ZINC04872217

 MMsINC code: MMs00958912
Type: Ionized
Formula: C24H48N3O2S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CC)C(=O)NCC[NH+](CC(C)C)CC(C)C)C
InChI:   InChI=1/C24H47N3O2S/c1-7-20-8-10-21(11-9-20)23(28)26-22(12-15-30-6)24(29)25-13-14-27(16-18(2)3)17-19(4)5/h18-22H,7-17H2,1-6H3,(H,25,29)(H,26,28)/p+1/t20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.733 g/mol  logS: -5.34929  SlogP: 2.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583261  Sterimol/B1: 2.15792  Sterimol/B2: 5.78821  Sterimol/B3: 6.01418
  Sterimol/B4: 6.90058  Sterimol/L: 20.7604 
 
 Surface and Volume Properties
  Accessible surface: 824.245  Positive charged surface: 605.869  Negative charged surface: 218.376  Volume: 491.75
  Hydrophobic surface: 619.168  Hydrophilic surface: 205.077
 
 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:


MMs00958911
CHEMDIV-ZINC04872217