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ENAMINE-ZINC03190815

 MMsINC code: MMs01301077
Type: Neutral
Formula: C15H17N2S+
SMILES:   s1cc([n+](CC=C)c1NCC=C)-c1ccccc1
InChI:   InChI=1/C15H16N2S/c1-3-10-16-15-17(11-4-2)14(12-18-15)13-8-6-5-7-9-13/h3-9,12H,1-2,10-11H2/p+1

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Potential Energy
Epot(MMFF94)=85.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -3.90997  SlogP: 3.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444876  Sterimol/B1: 2.097  Sterimol/B2: 4.06029  Sterimol/B3: 4.35649
  Sterimol/B4: 5.45506  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 490.867  Positive charged surface: 269.742  Negative charged surface: 221.124  Volume: 264.625
  Hydrophobic surface: 369.441  Hydrophilic surface: 121.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.