MMsINC Database Search


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MMsINC code: MMs02354694

Type: Neutral
Formula: C₆H₇NOS

SMILES:

S(C)c1[n+]([O-])cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2104 kcal/mol

Physical Properties
Molecular Weight: 141.194 g/mol	logS: -1.79269	SlogP: 1.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0240931	Sterimol/B1: 2.48947	Sterimol/B2: 2.56386	Sterimol/B3: 4.01735
Sterimol/B4: 4.49649	Sterimol/L: 10.1422

Surface and Volume Properties
Accessible surface: 306.556	Positive charged surface: 135.836	Negative charged surface: 170.72	Volume: 129.625
Hydrophobic surface: 229.35	Hydrophilic surface: 77.206

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.