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PUBCHEM-ZINC06186025

 MMsINC code: MMs03587111
Type: Neutral
Formula: C12H17NOS
SMILES:   S(=O)(=NCCC(C)=C)(C)c1ccccc1
InChI:   InChI=1/C12H17NOS/c1-11(2)9-10-13-15(3,14)12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -2.28835  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772925  Sterimol/B1: 3.29321  Sterimol/B2: 3.6959  Sterimol/B3: 4.57696
  Sterimol/B4: 4.66665  Sterimol/L: 13.7957 
 
 Surface and Volume Properties
  Accessible surface: 476.53  Positive charged surface: 276.929  Negative charged surface: 199.601  Volume: 230.125
  Hydrophobic surface: 411.178  Hydrophilic surface: 65.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.