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AURORAFEINCHEMIE-ZINC04293561

 MMsINC code: MMs00469316
Type: Neutral
Formula: C14H14NOS+
SMILES:   [S+](O)(\N=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H15NOS/c1-12-7-9-14(10-8-12)17(16)15-11-13-5-3-2-4-6-13/h2-11,16-17H,1H3/p+1/b15-11+

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Potential Energy
Epot(MMFF94)=172.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -4.66634  SlogP: 2.91362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137031  Sterimol/B1: 2.39343  Sterimol/B2: 2.7125  Sterimol/B3: 2.78008
  Sterimol/B4: 6.63835  Sterimol/L: 15.0922 
 
 Surface and Volume Properties
  Accessible surface: 482.973  Positive charged surface: 252.669  Negative charged surface: 230.304  Volume: 244.125
  Hydrophobic surface: 416.199  Hydrophilic surface: 66.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00469317
AURORAFEINCHEMIE-ZINC04293561