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CHEMSTAR-ZINC04554078

 MMsINC code: MMs01117769
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(cc1O)C)CCN(C2)C(C)C
InChI:   InChI=1/C19H23N3O2S/c1-10(2)22-7-6-13-15(9-22)25-19-16(13)18(24)20-17(21-19)12-5-4-11(3)8-14(12)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -3.98262  SlogP: 4.31939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117986  Sterimol/B1: 2.37816  Sterimol/B2: 2.62438  Sterimol/B3: 5.50899
  Sterimol/B4: 7.87001  Sterimol/L: 16.1918 
 
 Surface and Volume Properties
  Accessible surface: 589.33  Positive charged surface: 389.93  Negative charged surface: 199.4  Volume: 338.75
  Hydrophobic surface: 441.003  Hydrophilic surface: 148.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01117770
CHEMSTAR-ZINC04554078