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ASINEX-ZINC00278084

 MMsINC code: MMs00106541
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2CCC)cccc1
InChI:   InChI=1/C17H18N2OS/c1-2-6-17-19-14(12-7-3-4-8-15(12)20-17)11-13(18-19)16-9-5-10-21-16/h3-5,7-10,14,17H,2,6,11H2,1H3/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=71.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -4.28691  SlogP: 4.5133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866606  Sterimol/B1: 2.27634  Sterimol/B2: 2.60688  Sterimol/B3: 4.34275
  Sterimol/B4: 9.05676  Sterimol/L: 15.4759 
 
 Surface and Volume Properties
  Accessible surface: 544.341  Positive charged surface: 320.317  Negative charged surface: 224.024  Volume: 291.5
  Hydrophobic surface: 492.295  Hydrophilic surface: 52.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.