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APOLLO-ZINC00158714

MMsINC code: MMs00045071

Type: Neutral
Formula: C₉H₁₀NS+

SMILES:

s1cc(c2c1cccc2)C[NH3+]

InChI:

InChI=1/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5422 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.52584	SlogP: 1.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0663723	Sterimol/B1: 2.49973	Sterimol/B2: 2.58332	Sterimol/B3: 2.7546
Sterimol/B4: 6.30453	Sterimol/L: 10.5227

Surface and Volume Properties
Accessible surface: 350.968	Positive charged surface: 210.854	Negative charged surface: 135.119	Volume: 163.625
Hydrophobic surface: 274.244	Hydrophilic surface: 76.724

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

MMs00045072
APOLLO-ZINC00158714