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ENAMINE-ZINC03214713

 MMsINC code: MMs01309080
Type: Neutral
Formula: C18H22N3S+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(N(C)C)C(=C1)C)C)cccc2
InChI:   InChI=1/C18H22N3S/c1-13-10-15(11-14(2)21(13)19(3)4)12-18-20(5)16-8-6-7-9-17(16)22-18/h6-12H,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.461 g/mol  logS: -3.00052  SlogP: 4.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041556  Sterimol/B1: 2.52981  Sterimol/B2: 3.25612  Sterimol/B3: 3.74563
  Sterimol/B4: 7.18194  Sterimol/L: 16.131 
 
 Surface and Volume Properties
  Accessible surface: 556.87  Positive charged surface: 377.181  Negative charged surface: 174.277  Volume: 314.75
  Hydrophobic surface: 522.292  Hydrophilic surface: 34.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.