MMsINC Database Search


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MMsINC code: MMs00127118

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(C(C(=O)NC(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-13(15-9-5-3-6-10-15)18-17(19)14(2)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,18,19)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.002 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.00117	SlogP: 4.1401	Reactive groups: 0

Topological Properties
Globularity: 0.140302	Sterimol/B1: 2.23048	Sterimol/B2: 3.72971	Sterimol/B3: 5.6779
Sterimol/B4: 7.04093	Sterimol/L: 14.0158

Surface and Volume Properties
Accessible surface: 535.92	Positive charged surface: 294.476	Negative charged surface: 241.444	Volume: 290
Hydrophobic surface: 446.538	Hydrophilic surface: 89.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.