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CHEMSTAR-ZINC04554024

 MMsINC code: MMs01117705
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(OCC)cc1)CCN(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)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -4.24824  SlogP: 4.70407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930834  Sterimol/B1: 2.27532  Sterimol/B2: 3.14992  Sterimol/B3: 5.14421
  Sterimol/B4: 8.64887  Sterimol/L: 17.4064 
 
 Surface and Volume Properties
  Accessible surface: 634.431  Positive charged surface: 434.943  Negative charged surface: 199.488  Volume: 357.25
  Hydrophobic surface: 477.45  Hydrophilic surface: 156.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01117706
CHEMSTAR-ZINC04554024