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CHEMDIV-ZINC04914419

 MMsINC code: MMs00965807
Type: Neutral
Formula: C23H24N3S+
SMILES:   S(Cc1cc(ccc1C)C)c1[nH+]c2c(n1Cc1cc(ccc1)C)cncc2
InChI:   InChI=1/C23H23N3S/c1-16-5-4-6-19(11-16)14-26-22-13-24-10-9-21(22)25-23(26)27-15-20-12-17(2)7-8-18(20)3/h4-13H,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -6.99676  SlogP: 5.64906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871508  Sterimol/B1: 2.33836  Sterimol/B2: 3.48775  Sterimol/B3: 4.83051
  Sterimol/B4: 11.1055  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 628.632  Positive charged surface: 413.482  Negative charged surface: 215.151  Volume: 385.875
  Hydrophobic surface: 520.346  Hydrophilic surface: 108.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules


MMs00965808
CHEMDIV-ZINC04914419