MMsINC Database Search


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MMsINC code: MMs01265450

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(CCC(=O)Nc1ccc(cc1)C#N)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8671 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.10948	SlogP: 3.9876	Reactive groups: 0

Topological Properties
Globularity: 0.0135019	Sterimol/B1: 2.53217	Sterimol/B2: 2.98463	Sterimol/B3: 3.00507
Sterimol/B4: 5.95167	Sterimol/L: 19.4182

Surface and Volume Properties
Accessible surface: 566.422	Positive charged surface: 316.705	Negative charged surface: 249.718	Volume: 291
Hydrophobic surface: 411.777	Hydrophilic surface: 154.645

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

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.