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MMsINC code: MMs00965787

Type: Neutral
Formula: C₂₃H₂₄N₃S+

SMILES:

S(Cc1cc(ccc1C)C)c1[nH+]c2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C23H23N3S/c1-16-8-9-18(3)20(12-16)15-27-23-25-21-10-11-24-13-22(21)26(23)14-19-7-5-4-6-17(19)2/h4-13H,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7076 kcal/mol

Physical Properties
Molecular Weight: 374.532 g/mol	logS: -6.99676	SlogP: 5.64906	Reactive groups: 0

Topological Properties
Globularity: 0.126677	Sterimol/B1: 2.48818	Sterimol/B2: 4.72423	Sterimol/B3: 5.43678
Sterimol/B4: 7.36694	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 646.141	Positive charged surface: 411.842	Negative charged surface: 234.299	Volume: 383.75
Hydrophobic surface: 544.758	Hydrophilic surface: 101.383

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

MMs00965788
CHEMDIV-ZINC04914368