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CHEMSTAR-ZINC04554024

 MMsINC code: MMs01117706
Type: Ionized
Formula: C20H26N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(OCC)cc1)CC[NH+](C2)C(C)C
InChI:   InChI=1/C20H25N3O2S/c1-4-25-14-7-5-13(6-8-14)18-21-19(24)17-15-9-10-23(12(2)3)11-16(15)26-20(17)22-18/h5-8,12,18,22H,4,9-11H2,1-3H3,(H,21,24)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=29.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.22385  SlogP: 3.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524516  Sterimol/B1: 2.63039  Sterimol/B2: 3.61624  Sterimol/B3: 4.5803
  Sterimol/B4: 6.26403  Sterimol/L: 20.4057 
 
 Surface and Volume Properties
  Accessible surface: 656.77  Positive charged surface: 455.021  Negative charged surface: 201.749  Volume: 363.625
  Hydrophobic surface: 500.326  Hydrophilic surface: 156.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01117705
CHEMSTAR-ZINC04554024