MMsINC Database Search


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MMsINC code: MMs01574985

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C#N)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H16N2OS/c1-12-6-7-16(8-13(12)2)21-11-17(20)19-15-5-3-4-14(9-15)10-18/h3-9H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6056 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.70148	SlogP: 3.90592	Reactive groups: 0

Topological Properties
Globularity: 0.0146003	Sterimol/B1: 2.64897	Sterimol/B2: 2.88225	Sterimol/B3: 3.3303
Sterimol/B4: 6.42931	Sterimol/L: 17.7388

Surface and Volume Properties
Accessible surface: 564.815	Positive charged surface: 306.935	Negative charged surface: 257.88	Volume: 289.875
Hydrophobic surface: 408.375	Hydrophilic surface: 156.44

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.