MMsINC Database Search


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MMsINC code: MMs00127116

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)=63.7192 kcal/mol

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

Topological Properties
Globularity: 0.104574	Sterimol/B1: 2.79205	Sterimol/B2: 2.9174	Sterimol/B3: 4.91891
Sterimol/B4: 7.39153	Sterimol/L: 15.6851

Surface and Volume Properties
Accessible surface: 537.8	Positive charged surface: 293.142	Negative charged surface: 244.659	Volume: 292.5
Hydrophobic surface: 449.036	Hydrophilic surface: 88.764

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.