MMsINC Database Search


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MMsINC code: MMs02673127

Type: Neutral
Formula: C₁₉H₁₇N₂S+

SMILES:

S\1c2c(N(C)/C/1=C/c1c3c([n+](cc1)C)cccc3)cccc2

InChI:

InChI=1/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.246 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.74021	SlogP: 4.564	Reactive groups: 0

Topological Properties
Globularity: 0.0254381	Sterimol/B1: 2.28316	Sterimol/B2: 2.85878	Sterimol/B3: 3.05358
Sterimol/B4: 7.3832	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 544.524	Positive charged surface: 352.22	Negative charged surface: 186.849	Volume: 300.125
Hydrophobic surface: 465.365	Hydrophilic surface: 79.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.