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IBS-ZINC05149174

 MMsINC code: MMs01924451
Type: Neutral
Formula: C18H20N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2CC(C)C)cccc1
InChI:   InChI=1/C18H20N2OS/c1-12(2)10-18-20-15(13-6-3-4-7-16(13)21-18)11-14(19-20)17-8-5-9-22-17/h3-9,12,15,18H,10-11H2,1-2H3/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -4.80213  SlogP: 4.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976045  Sterimol/B1: 2.30645  Sterimol/B2: 2.49304  Sterimol/B3: 4.59755
  Sterimol/B4: 10.2456  Sterimol/L: 14.7904 
 
 Surface and Volume Properties
  Accessible surface: 564.639  Positive charged surface: 338.546  Negative charged surface: 226.093  Volume: 306.875
  Hydrophobic surface: 507.279  Hydrophilic surface: 57.36
 
 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.