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CHEMDIV-ZINC02964803

 MMsINC code: MMs00899110
Type: Ionized
Formula: C24H37N4O5S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC[NH+]1CCc2c(C1)cccc2)N1CCC2(OCCO
2)CC1
InChI:   InChI=1/C24H36N4O5S/c29-23(25-10-16-26-11-5-20-3-1-2-4-22(20)19-26)21-6-12-27(13-7-21)34(30,31)28-14-8-24(9-15-28)32-17-18-33-24/h1-4,21H,5-19H2,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.649 g/mol  logS: -2.59661  SlogP: -0.19413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426215  Sterimol/B1: 3.82929  Sterimol/B2: 4.75871  Sterimol/B3: 4.90944
  Sterimol/B4: 5.49892  Sterimol/L: 24.8642 
 
 Surface and Volume Properties
  Accessible surface: 798.503  Positive charged surface: 600.356  Negative charged surface: 198.147  Volume: 468.875
  Hydrophobic surface: 656.261  Hydrophilic surface: 142.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00899109
CHEMDIV-ZINC02964803