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ASINEX-ZINC04160453

 MMsINC code: MMs00311905
Type: Ionized
Formula: C20H27N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC[NH+]1CCOCC1)NCC
InChI:   InChI=1/C20H26N4O4S/c1-2-21-20(29)24(4-3-23-5-7-26-8-6-23)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)25/h9-11H,2-8,12-13H2,1H3,(H,21,29)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.03345  SlogP: -0.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891238  Sterimol/B1: 2.46046  Sterimol/B2: 3.93508  Sterimol/B3: 4.098
  Sterimol/B4: 10.3536  Sterimol/L: 15.7859 
 
 Surface and Volume Properties
  Accessible surface: 641.448  Positive charged surface: 474.218  Negative charged surface: 167.23  Volume: 390.875
  Hydrophobic surface: 447.305  Hydrophilic surface: 194.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00311904
ASINEX-ZINC04160453