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CHEMDIV-ZINC04757439

 MMsINC code: MMs00947346
Type: Ionized
Formula: C24H31N4O2S+
SMILES:   s1c2cc(OC)ccc2nc1N1CCC(CC1)C(=O)NCC[NH+](Cc1ccccc1)C
InChI:   InChI=1/C24H30N4O2S/c1-27(17-18-6-4-3-5-7-18)15-12-25-23(29)19-10-13-28(14-11-19)24-26-21-9-8-20(30-2)16-22(21)31-24/h3-9,16,19H,10-15,17H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.604 g/mol  logS: -4.77235  SlogP: 2.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307854  Sterimol/B1: 2.62687  Sterimol/B2: 2.89516  Sterimol/B3: 4.93877
  Sterimol/B4: 6.41157  Sterimol/L: 26.2781 
 
 Surface and Volume Properties
  Accessible surface: 783.116  Positive charged surface: 573.963  Negative charged surface: 209.153  Volume: 441.625
  Hydrophobic surface: 665.6  Hydrophilic surface: 117.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00947345
CHEMDIV-ZINC04757439