MMsINC Database Search


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MMsINC code: MMs00005981

Type: Neutral
Formula: C₈H₉NOS

SMILES:

S=C(N)c1ccc(OC)cc1

InChI:

InChI=1/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2588 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -2.74077	SlogP: 1.3294	Reactive groups: 0

Topological Properties
Globularity: 0.026682	Sterimol/B1: 2.27939	Sterimol/B2: 2.8987	Sterimol/B3: 3.25216
Sterimol/B4: 4.58157	Sterimol/L: 12.1968

Surface and Volume Properties
Accessible surface: 356.041	Positive charged surface: 209.737	Negative charged surface: 146.305	Volume: 160.375
Hydrophobic surface: 217.582	Hydrophilic surface: 138.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.