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ENAMINE-ZINC04484798

 MMsINC code: MMs01541049
Type: Neutral
Formula: C16H17N3O2S
SMILES:   S(CC(=O)c1[nH]ccc1)c1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C16H17N3O2S/c1-21-10-9-19-14-7-3-2-5-12(14)18-16(19)22-11-15(20)13-6-4-8-17-13/h2-8,17H,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=46.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.15976  SlogP: 3.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316063  Sterimol/B1: 2.13138  Sterimol/B2: 2.35892  Sterimol/B3: 3.98817
  Sterimol/B4: 10.4224  Sterimol/L: 15.9221 
 
 Surface and Volume Properties
  Accessible surface: 583.992  Positive charged surface: 368.031  Negative charged surface: 215.961  Volume: 299.375
  Hydrophobic surface: 437.558  Hydrophilic surface: 146.434
 
 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.