MMsINC Database Search


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MMsINC code: MMs01251903

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(NC(=O)C)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O3S/c1-13-3-9-17(10-4-13)24(22,23)18(12-19)11-15-5-7-16(8-6-15)20-14(2)21/h3-11H,1-2H3,(H,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0396 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.92558	SlogP: 3.2918	Reactive groups: 0

Topological Properties
Globularity: 0.0747699	Sterimol/B1: 2.36515	Sterimol/B2: 3.39045	Sterimol/B3: 5.04567
Sterimol/B4: 6.79362	Sterimol/L: 18.8425

Surface and Volume Properties
Accessible surface: 588.34	Positive charged surface: 297.813	Negative charged surface: 290.527	Volume: 310.75
Hydrophobic surface: 432.293	Hydrophilic surface: 156.047

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.