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ASINEX-ZINC04833254

 MMsINC code: MMs00376097
Type: Ionized
Formula: C20H24N3OS2+
SMILES:   s1c2c(c3c1N=C(SCC)N(Cc1ccccc1)C3=O)CC[NH+](C2)CC
InChI:   InChI=1/C20H23N3OS2/c1-3-22-11-10-15-16(13-22)26-18-17(15)19(24)23(20(21-18)25-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=24.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -5.70448  SlogP: 3.63837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867724  Sterimol/B1: 2.47369  Sterimol/B2: 5.50204  Sterimol/B3: 5.8863
  Sterimol/B4: 6.84242  Sterimol/L: 16.3204 
 
 Surface and Volume Properties
  Accessible surface: 643.268  Positive charged surface: 431.721  Negative charged surface: 211.547  Volume: 374.125
  Hydrophobic surface: 525.068  Hydrophilic surface: 118.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00376096
ASINEX-ZINC04833254