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PUBCHEM-ZINC04882686

 MMsINC code: MMs03181713
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCC(OCC)OCC
InChI:   InChI=1/C18H21N3O4S/c1-4-24-14(25-5-2)10-19-16(22)13-9-12-17(26-13)20-15-11(3)7-6-8-21(15)18(12)23/h6-9,14H,4-5,10H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=65.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.11413  SlogP: 2.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803162  Sterimol/B1: 2.30129  Sterimol/B2: 3.60227  Sterimol/B3: 6.49647
  Sterimol/B4: 7.83913  Sterimol/L: 17.6653 
 
 Surface and Volume Properties
  Accessible surface: 661.78  Positive charged surface: 406.389  Negative charged surface: 255.392  Volume: 342.625
  Hydrophobic surface: 513.983  Hydrophilic surface: 147.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.