MMsINC Database Search


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MMsINC code: MMs02763488

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C(C(=O)Nc1ccccc1C#N)C)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2OS/c1-12-7-9-15(10-8-12)21-13(2)17(20)19-16-6-4-3-5-14(16)11-18/h3-10,13H,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9317 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.55477	SlogP: 3.986	Reactive groups: 0

Topological Properties
Globularity: 0.0574258	Sterimol/B1: 3.37749	Sterimol/B2: 4.37413	Sterimol/B3: 4.60375
Sterimol/B4: 5.04343	Sterimol/L: 17.7113

Surface and Volume Properties
Accessible surface: 551.208	Positive charged surface: 294.186	Negative charged surface: 257.022	Volume: 290.75
Hydrophobic surface: 404.87	Hydrophilic surface: 146.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.