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CHEMBRIDGE-ZINC00435947

 MMsINC code: MMs00614341
Type: Neutral
Formula: C19H18N3S+
SMILES:   s1cccc1CNc1[nH+]c2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C19H17N3S/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)/p+1

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Potential Energy
Epot(MMFF94)=6.94136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.41487  SlogP: 4.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109742  Sterimol/B1: 2.097  Sterimol/B2: 2.93767  Sterimol/B3: 4.86945
  Sterimol/B4: 8.50054  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 558.194  Positive charged surface: 331.869  Negative charged surface: 226.325  Volume: 318
  Hydrophobic surface: 508.172  Hydrophilic surface: 50.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00614342
CHEMBRIDGE-ZINC00435947