MMsINC Database Search


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MMsINC code: MMs02365572

Type: Neutral
Formula: C₇H₇NOS

SMILES:

S(=O)=C(N)c1ccccc1

InChI:

InChI=1/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.445 kcal/mol

Physical Properties
Molecular Weight: 153.205 g/mol	logS: -2.06008	SlogP: 0.91099	Reactive groups: 0

Topological Properties
Globularity: 1.54072e-07	Sterimol/B1: 2.33165	Sterimol/B2: 2.33435	Sterimol/B3: 3.60729
Sterimol/B4: 4.09247	Sterimol/L: 10.9068

Surface and Volume Properties
Accessible surface: 315.388	Positive charged surface: 170.907	Negative charged surface: 144.481	Volume: 141.125
Hydrophobic surface: 183.664	Hydrophilic surface: 131.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.