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CHEMBRIDGE-ZINC02903476

 MMsINC code: MMs00739755
Type: Neutral
Formula: C28H23N2S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C28H22N2S/c1-31-25-18-16-24(17-19-25)28-29-26(22-10-6-3-7-11-22)27(30-28)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-19H,1H3,(H,29,30)/p+1

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Potential Energy
Epot(MMFF94)=103.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.572 g/mol  logS: -10.8885  SlogP: 7.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301788  Sterimol/B1: 2.68671  Sterimol/B2: 2.99123  Sterimol/B3: 3.77579
  Sterimol/B4: 11.0506  Sterimol/L: 20.7195 
 
 Surface and Volume Properties
  Accessible surface: 741.914  Positive charged surface: 417.082  Negative charged surface: 320.208  Volume: 428.5
  Hydrophobic surface: 658.34  Hydrophilic surface: 83.574
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00739756
CHEMBRIDGE-ZINC02903476