MMsINC Database Search


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MMsINC code: MMs01521226

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(Cc1ccccc1C)CC(=O)Nc1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2724 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.1716	SlogP: 4.005	Reactive groups: 0

Topological Properties
Globularity: 0.0632216	Sterimol/B1: 2.13017	Sterimol/B2: 3.44649	Sterimol/B3: 5.99717
Sterimol/B4: 6.21608	Sterimol/L: 17.3565

Surface and Volume Properties
Accessible surface: 563.271	Positive charged surface: 313.18	Negative charged surface: 250.091	Volume: 293.5
Hydrophobic surface: 428.475	Hydrophilic surface: 134.796

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.