MMsINC Database Search


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MMsINC code: MMs00848097

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1nccc(c1)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O4S/c1-12-7-9-17-15(11-12)18-16(19)8-10-23(20,21)14-5-3-13(22-2)4-6-14/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2329 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.98134	SlogP: 2.20112	Reactive groups: 0

Topological Properties
Globularity: 0.0342143	Sterimol/B1: 3.16392	Sterimol/B2: 4.32049	Sterimol/B3: 4.50182
Sterimol/B4: 4.9359	Sterimol/L: 19.8779

Surface and Volume Properties
Accessible surface: 593.005	Positive charged surface: 383.37	Negative charged surface: 209.634	Volume: 304.25
Hydrophobic surface: 465.704	Hydrophilic surface: 127.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.