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MMsINC code: MMs01015495

Type: Neutral
Formula: C₂₄H₂₆N₃S+

SMILES:

S(Cc1ccccc1C)c1[nH+]c2c(n1Cc1c(cc(cc1C)C)C)cncc2

InChI:

InChI=1/C24H25N3S/c1-16-11-18(3)21(19(4)12-16)14-27-23-13-25-10-9-22(23)26-24(27)28-15-20-8-6-5-7-17(20)2/h5-13H,14-15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2319 kcal/mol

Physical Properties
Molecular Weight: 388.559 g/mol	logS: -7.47068	SlogP: 5.95748	Reactive groups: 0

Topological Properties
Globularity: 0.106588	Sterimol/B1: 3.84932	Sterimol/B2: 5.06476	Sterimol/B3: 5.55345
Sterimol/B4: 6.86402	Sterimol/L: 17.31

Surface and Volume Properties
Accessible surface: 665.252	Positive charged surface: 417.461	Negative charged surface: 247.791	Volume: 399.5
Hydrophobic surface: 573.574	Hydrophilic surface: 91.678

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

MMs01015496
CHEMDIV-ZINC06752333