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MMsINC code: MMs00110823

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1C(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C14H15NOS/c1-11(12-6-3-2-4-7-12)10-15-14(16)13-8-5-9-17-13/h2-9,11H,10H2,1H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4613 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.36882	SlogP: 3.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0664384	Sterimol/B1: 2.29429	Sterimol/B2: 2.33142	Sterimol/B3: 4.89139
Sterimol/B4: 5.22305	Sterimol/L: 16.0167

Surface and Volume Properties
Accessible surface: 487.38	Positive charged surface: 250.388	Negative charged surface: 236.992	Volume: 245.75
Hydrophobic surface: 424.695	Hydrophilic surface: 62.685

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