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CHEMDIV-ZINC04886389

 MMsINC code: MMs00961488
Type: Ionized
Formula: C20H24N3O2S+
SMILES:   s1c2nc3cc(OC)ccc3cc2cc1C(=O)NCCC[NH+]1CCCC1
InChI:   InChI=1/C20H23N3O2S/c1-25-16-6-5-14-11-15-12-18(26-20(15)22-17(14)13-16)19(24)21-7-4-10-23-8-2-3-9-23/h5-6,11-13H,2-4,7-10H2,1H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.21543  SlogP: 2.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341041  Sterimol/B1: 2.72102  Sterimol/B2: 3.21361  Sterimol/B3: 4.65309
  Sterimol/B4: 5.12582  Sterimol/L: 22.6245 
 
 Surface and Volume Properties
  Accessible surface: 660.914  Positive charged surface: 462.754  Negative charged surface: 187.515  Volume: 358.125
  Hydrophobic surface: 553.292  Hydrophilic surface: 107.622
 
 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:


MMs00961487
CHEMDIV-ZINC04886389