MMsINC Database Search


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MMsINC code: MMs01345719

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

S=C=NCCc1ccc(OC)cc1

InChI:

InChI=1/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.212 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -2.62436	SlogP: 2.34047	Reactive groups: 1

Topological Properties
Globularity: 0.0543382	Sterimol/B1: 2.99035	Sterimol/B2: 3.32544	Sterimol/B3: 3.35013
Sterimol/B4: 4.32717	Sterimol/L: 15.3139

Surface and Volume Properties
Accessible surface: 422.553	Positive charged surface: 248.071	Negative charged surface: 174.483	Volume: 189.875
Hydrophobic surface: 290.239	Hydrophilic surface: 132.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.