MMsINC Database Search


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MMsINC code: MMs00965632

Type: Neutral
Formula: C₂₂H₂₂N₃S+

SMILES:

S(Cc1cc(ccc1)C)c1[nH+]c2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C22H21N3S/c1-16-6-5-8-18(12-16)15-26-22-24-20-10-11-23-13-21(20)25(22)14-19-9-4-3-7-17(19)2/h3-13H,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8746 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -6.52284	SlogP: 5.34064	Reactive groups: 0

Topological Properties
Globularity: 0.115266	Sterimol/B1: 2.57239	Sterimol/B2: 4.92675	Sterimol/B3: 5.80421
Sterimol/B4: 6.10896	Sterimol/L: 15.712

Surface and Volume Properties
Accessible surface: 625.041	Positive charged surface: 397.896	Negative charged surface: 227.145	Volume: 366
Hydrophobic surface: 520.437	Hydrophilic surface: 104.604

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

MMs00965633
CHEMDIV-ZINC04913510