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ENAMINE-ZINC04864791

 MMsINC code: MMs01559415
Type: Neutral
Formula: C22H21N4S+
SMILES:   s1cccc1C1=Nc2[nH+]c3c(n2C(C1)c1ccc(N(C)C)cc1)cccc3
InChI:   InChI=1/C22H20N4S/c1-25(2)16-11-9-15(10-12-16)20-14-18(21-8-5-13-27-21)24-22-23-17-6-3-4-7-19(17)26(20)22/h3-13,20H,14H2,1-2H3/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=35.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -6.03222  SlogP: 4.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201921  Sterimol/B1: 3.87422  Sterimol/B2: 4.17786  Sterimol/B3: 4.34229
  Sterimol/B4: 9.97098  Sterimol/L: 14.5271 
 
 Surface and Volume Properties
  Accessible surface: 635.723  Positive charged surface: 415.332  Negative charged surface: 220.391  Volume: 367.125
  Hydrophobic surface: 580.186  Hydrophilic surface: 55.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01559416
ENAMINE-ZINC04864791