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PUBCHEM-ZINC03096659

 MMsINC code: MMs02993025
Type: Neutral
Formula: C15H21NOS
SMILES:   S=C=Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C15H21NOS/c1-14(2,3)11-7-10(16-9-18)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3

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Potential Energy
Epot(MMFF94)=102.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -5.61878  SlogP: 4.7215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149309  Sterimol/B1: 3.5968  Sterimol/B2: 3.6566  Sterimol/B3: 4.7814
  Sterimol/B4: 6.13817  Sterimol/L: 12.1478 
 
 Surface and Volume Properties
  Accessible surface: 490.554  Positive charged surface: 283.199  Negative charged surface: 207.355  Volume: 270.625
  Hydrophobic surface: 266.58  Hydrophilic surface: 223.974
 
 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.