MMsINC Database Search


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MMsINC code: MMs02239203

Type: Neutral
Formula: C₆H₇NOS

SMILES:

Sc1cc[n+]([O-])cc1C

InChI:

InChI=1/C6H7NOS/c1-5-4-7(8)3-2-6(5)9/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7949 kcal/mol

Physical Properties
Molecular Weight: 141.194 g/mol	logS: -1.63848	SlogP: 0.91712	Reactive groups: 0

Topological Properties
Globularity: 0.0512892	Sterimol/B1: 2.45626	Sterimol/B2: 2.50217	Sterimol/B3: 2.95754
Sterimol/B4: 5.21266	Sterimol/L: 8.65596

Surface and Volume Properties
Accessible surface: 307.474	Positive charged surface: 135.54	Negative charged surface: 171.933	Volume: 128.125
Hydrophobic surface: 218.192	Hydrophilic surface: 89.282

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.