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APOLLO-ZINC00158800

MMsINC code: MMs00045120

Type: Neutral
Formula: C₉H₁₀NS₂+

SMILES:

s1c(ccc1C[NH3+])-c1sccc1

InChI:

InChI=1/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.71661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.318 g/mol	logS: -2.84981	SlogP: 2.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0355114	Sterimol/B1: 2.47745	Sterimol/B2: 2.78032	Sterimol/B3: 2.80785
Sterimol/B4: 5.06889	Sterimol/L: 13.0005

Surface and Volume Properties
Accessible surface: 393.619	Positive charged surface: 224.129	Negative charged surface: 169.49	Volume: 184.125
Hydrophobic surface: 313.883	Hydrophilic surface: 79.736

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

MMs00045121
APOLLO-ZINC00158800