MMsINC Database Search


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MMsINC code: MMs00916370

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C14H16N2O4S/c1-11(17)15-9-12-4-6-14(7-5-12)21(18,19)16-10-13-3-2-8-20-13/h2-8,16H,9-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.68091 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.89582	SlogP: 1.927	Reactive groups: 0

Topological Properties
Globularity: 0.0542602	Sterimol/B1: 3.16982	Sterimol/B2: 3.8211	Sterimol/B3: 4.03488
Sterimol/B4: 4.83449	Sterimol/L: 18.5663

Surface and Volume Properties
Accessible surface: 559.571	Positive charged surface: 293.689	Negative charged surface: 265.883	Volume: 274.25
Hydrophobic surface: 397.492	Hydrophilic surface: 162.079

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.