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CHEMDIV-ZINC04914442

 MMsINC code: MMs00965819
Type: Neutral
Formula: C24H26N3S+
SMILES:   S(Cc1cc(ccc1C)C)c1[nH+]c2c(n1Cc1cc(ccc1C)C)cncc2
InChI:   InChI=1/C24H25N3S/c1-16-5-7-18(3)20(11-16)14-27-23-13-25-10-9-22(23)26-24(27)28-15-21-12-17(2)6-8-19(21)4/h5-13H,14-15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.559 g/mol  logS: -7.47068  SlogP: 5.95748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173656  Sterimol/B1: 2.21692  Sterimol/B2: 4.02199  Sterimol/B3: 7.62264
  Sterimol/B4: 8.2963  Sterimol/L: 15.0572 
 
 Surface and Volume Properties
  Accessible surface: 688.274  Positive charged surface: 440.354  Negative charged surface: 247.92  Volume: 403.25
  Hydrophobic surface: 586.302  Hydrophilic surface: 101.972
 
 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


MMs00965820
CHEMDIV-ZINC04914442