MMsINC Database Search


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MMsINC code: MMs02602578

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C#N)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H14N2O3S/c17-10-13-6-4-5-7-14(13)11-22(20,21)12-16(19)18-15-8-2-1-3-9-15/h1-9H,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3489 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.81697	SlogP: 2.37818	Reactive groups: 0

Topological Properties
Globularity: 0.0590295	Sterimol/B1: 3.05024	Sterimol/B2: 3.2968	Sterimol/B3: 4.41244
Sterimol/B4: 5.3137	Sterimol/L: 17.2897

Surface and Volume Properties
Accessible surface: 549.337	Positive charged surface: 290.695	Negative charged surface: 258.643	Volume: 284.375
Hydrophobic surface: 404.057	Hydrophilic surface: 145.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.