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MMsINC code: MMs01121527

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)C)c1ccccc1C

InChI:

InChI=1/C16H17NOS/c1-11-5-3-4-6-13(11)16-14-8-10-19-15(14)7-9-17(16)12(2)18/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0276 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.66474	SlogP: 3.64599	Reactive groups: 0

Topological Properties
Globularity: 0.371143	Sterimol/B1: 2.39473	Sterimol/B2: 3.40652	Sterimol/B3: 5.74355
Sterimol/B4: 7.69767	Sterimol/L: 10.9533

Surface and Volume Properties
Accessible surface: 475.484	Positive charged surface: 267.148	Negative charged surface: 208.336	Volume: 265.75
Hydrophobic surface: 448.49	Hydrophilic surface: 26.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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.