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MMsINC code: MMs00364367

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

S=C(Nc1ccc(cc1)C)c1ccc(O)cc1

InChI:

InChI=1/C14H13NOS/c1-10-2-6-12(7-3-10)15-14(17)11-4-8-13(16)9-5-11/h2-9,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4936 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.7018	SlogP: 3.48822	Reactive groups: 0

Topological Properties
Globularity: 0.0474278	Sterimol/B1: 2.92134	Sterimol/B2: 2.96511	Sterimol/B3: 3.63572
Sterimol/B4: 4.22338	Sterimol/L: 15.7356

Surface and Volume Properties
Accessible surface: 474.113	Positive charged surface: 253.657	Negative charged surface: 220.456	Volume: 238.75
Hydrophobic surface: 360.004	Hydrophilic surface: 114.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.