MMsINC Database Search


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MMsINC code: MMs01120875

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H14N2O3S/c1-11(17)15-12-7-9-14(10-8-12)20(18,19)16-13-5-3-2-4-6-13/h2-10,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5298 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.25617	SlogP: 2.4458	Reactive groups: 0

Topological Properties
Globularity: 0.130439	Sterimol/B1: 3.81268	Sterimol/B2: 3.9362	Sterimol/B3: 4.01839
Sterimol/B4: 6.59725	Sterimol/L: 13.502

Surface and Volume Properties
Accessible surface: 501.043	Positive charged surface: 274.561	Negative charged surface: 226.482	Volume: 260.75
Hydrophobic surface: 367.629	Hydrophilic surface: 133.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.