MMsINC Database Search


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MMsINC code: MMs00194290

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1occc1

InChI:

InChI=1/C16H18N2O4S/c19-16(17-12-14-6-4-10-22-14)13-5-3-7-15(11-13)23(20,21)18-8-1-2-9-18/h3-7,10-11H,1-2,8-9,12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3555 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.51642	SlogP: 2.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0753864	Sterimol/B1: 2.25639	Sterimol/B2: 3.17795	Sterimol/B3: 5.21094
Sterimol/B4: 6.87966	Sterimol/L: 17.5267

Surface and Volume Properties
Accessible surface: 577.771	Positive charged surface: 327.548	Negative charged surface: 250.223	Volume: 301
Hydrophobic surface: 458.888	Hydrophilic surface: 118.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.