MMsINC Database Search


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MMsINC code: MMs01264782

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8836 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.33485	SlogP: 2.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0734534	Sterimol/B1: 2.26396	Sterimol/B2: 2.42452	Sterimol/B3: 5.1773
Sterimol/B4: 7.62384	Sterimol/L: 16.5287

Surface and Volume Properties
Accessible surface: 572.04	Positive charged surface: 324.753	Negative charged surface: 247.287	Volume: 299.5
Hydrophobic surface: 435.317	Hydrophilic surface: 136.723

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.