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PUBCHEM-ZINC00642849

 MMsINC code: MMs02718939
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S(C)c1nc(Nc2n(nc(c2)C)-c2ccccc2)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H19N5O2S/c1-4-25-17(24)14-11-19-18(26-3)21-16(14)20-15-10-12(2)22-23(15)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=85.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -5.32996  SlogP: 3.61292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278684  Sterimol/B1: 2.5703  Sterimol/B2: 2.79902  Sterimol/B3: 2.92179
  Sterimol/B4: 11.5011  Sterimol/L: 13.6461 
 
 Surface and Volume Properties
  Accessible surface: 640.025  Positive charged surface: 398.517  Negative charged surface: 241.508  Volume: 341.75
  Hydrophobic surface: 516.087  Hydrophilic surface: 123.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.