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NCID-ZINC01700986

 MMsINC code: MMs02330584
Type: Neutral
Formula: C17H17NOS
SMILES:   s1c2c(cc(cc2)CCC(C(=O)N)C)c2c1cccc2
InChI:   InChI=1/C17H17NOS/c1-11(17(18)19)6-7-12-8-9-16-14(10-12)13-4-2-3-5-15(13)20-16/h2-5,8-11H,6-7H2,1H3,(H2,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -5.64449  SlogP: 4.10847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044095  Sterimol/B1: 2.5398  Sterimol/B2: 4.43728  Sterimol/B3: 4.62933
  Sterimol/B4: 5.21868  Sterimol/L: 15.9523 
 
 Surface and Volume Properties
  Accessible surface: 523.32  Positive charged surface: 288.013  Negative charged surface: 224.911  Volume: 279
  Hydrophobic surface: 402.54  Hydrophilic surface: 120.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.