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CHEMBLOCK-ZINC03671135

 MMsINC code: MMs00540098
Type: Neutral
Formula: C27H19N2S+
SMILES:   s1c2cc(ccc2c2c1cccc2)-c1[nH+]c([nH]c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H18N2S/c1-3-9-18(10-4-1)25-26(29-27(28-25)19-11-5-2-6-12-19)20-15-16-22-21-13-7-8-14-23(21)30-24(22)17-20/h1-17H,(H,28,29)/p+1

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Potential Energy
Epot(MMFF94)=95.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.529 g/mol  logS: -10.7878  SlogP: 7.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458786  Sterimol/B1: 2.52084  Sterimol/B2: 2.9722  Sterimol/B3: 3.97076
  Sterimol/B4: 11.174  Sterimol/L: 18.8316 
 
 Surface and Volume Properties
  Accessible surface: 681.187  Positive charged surface: 367.43  Negative charged surface: 303.376  Volume: 397.875
  Hydrophobic surface: 638.142  Hydrophilic surface: 43.045
 
 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


MMs00540099
CHEMBLOCK-ZINC03671135