MMsINC Database Search


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MMsINC code: MMs03177479

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C(C(=O)Nc1cc(ccc1)C#N)C)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2OS/c1-12-6-8-16(9-7-12)21-13(2)17(20)19-15-5-3-4-14(10-15)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)=74.5626 kcal/mol

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

Topological Properties
Globularity: 0.0500953	Sterimol/B1: 2.91563	Sterimol/B2: 3.92068	Sterimol/B3: 4.39912
Sterimol/B4: 5.33305	Sterimol/L: 17.7266

Surface and Volume Properties
Accessible surface: 562.388	Positive charged surface: 304.582	Negative charged surface: 257.807	Volume: 294.125
Hydrophobic surface: 399.391	Hydrophilic surface: 162.997

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.