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NCID-ZINC05328702

 MMsINC code: MMs02451668
Type: Neutral
Formula: C11H15NOS
SMILES:   S(\C(=N/O)\C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C11H15NOS/c1-8(2)11(12-13)14-10-6-4-9(3)5-7-10/h4-8,13H,1-3H3/b12-11+

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Potential Energy
Epot(MMFF94)=49.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -3.49363  SlogP: 3.53082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10705  Sterimol/B1: 3.43725  Sterimol/B2: 3.76954  Sterimol/B3: 3.84877
  Sterimol/B4: 4.12732  Sterimol/L: 13.4096 
 
 Surface and Volume Properties
  Accessible surface: 438.203  Positive charged surface: 275.634  Negative charged surface: 162.569  Volume: 213.375
  Hydrophobic surface: 316.024  Hydrophilic surface: 122.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.