MMsINC Database Search


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MMsINC code: MMs02409256

Type: Neutral
Formula: C₇H₉NOS

SMILES:

SCCc1cc[n+]([O-])cc1

InChI:

InChI=1/C7H9NOS/c9-8-4-1-7(2-5-8)3-6-10/h1-2,4-5,10H,3,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.338 kcal/mol

Physical Properties
Molecular Weight: 155.221 g/mol	logS: -1.48352	SlogP: 0.79227	Reactive groups: 1

Topological Properties
Globularity: 0.0905341	Sterimol/B1: 2.43068	Sterimol/B2: 2.65529	Sterimol/B3: 2.75717
Sterimol/B4: 4.81392	Sterimol/L: 12.075

Surface and Volume Properties
Accessible surface: 345.105	Positive charged surface: 167.779	Negative charged surface: 177.326	Volume: 148.625
Hydrophobic surface: 245.289	Hydrophilic surface: 99.816

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