MMsINC Database Search


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MMsINC code: MMs00119354

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C(C(=O)Nc1ccc(cc1)CC#N)C)c1ccccc1

InChI:

InChI=1/C17H16N2OS/c1-13(21-16-5-3-2-4-6-16)17(20)19-15-9-7-14(8-10-15)11-12-18/h2-10,13H,11H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.182 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.14232	SlogP: 3.87195	Reactive groups: 0

Topological Properties
Globularity: 0.0794317	Sterimol/B1: 1.969	Sterimol/B2: 3.00758	Sterimol/B3: 3.84499
Sterimol/B4: 9.00838	Sterimol/L: 14.144

Surface and Volume Properties
Accessible surface: 546.376	Positive charged surface: 302.269	Negative charged surface: 244.107	Volume: 290.625
Hydrophobic surface: 390.499	Hydrophilic surface: 155.877

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.