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CHEMDIV-ZINC05009218

 MMsINC code: MMs00978571
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OCC)=O)cccc2
InChI:   InChI=1/C20H17N3O3S/c1-2-26-20(25)12-7-9-13(10-8-12)23-11-15(24)17(18(23)21)19-22-14-5-3-4-6-16(14)27-19/h3-10H,2,11,21H2,1H3

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Potential Energy
Epot(MMFF94)=97.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.11453  SlogP: 3.1896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311339  Sterimol/B1: 2.38893  Sterimol/B2: 4.26603  Sterimol/B3: 5.18063
  Sterimol/B4: 5.32857  Sterimol/L: 21.6904 
 
 Surface and Volume Properties
  Accessible surface: 644.305  Positive charged surface: 388.196  Negative charged surface: 256.109  Volume: 344.125
  Hydrophobic surface: 465.516  Hydrophilic surface: 178.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.