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CHEMDIV-ZINC02722945

 MMsINC code: MMs00886794
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCCOCC
InChI:   InChI=1/C17H19N3O3S/c1-3-23-9-5-7-18-15(21)13-10-12-16(24-13)19-14-11(2)6-4-8-20(14)17(12)22/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=43.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.96532  SlogP: 2.8639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681598  Sterimol/B1: 2.37545  Sterimol/B2: 2.51236  Sterimol/B3: 3.26723
  Sterimol/B4: 6.21157  Sterimol/L: 21.3783 
 
 Surface and Volume Properties
  Accessible surface: 621.443  Positive charged surface: 386.863  Negative charged surface: 234.579  Volume: 318.625
  Hydrophobic surface: 493.047  Hydrophilic surface: 128.396
 
 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.