MMsINC Database Search


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MMsINC code: MMs00829380

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O4S/c1-22-14-4-2-3-13(11-14)16(19)18-10-9-12-5-7-15(8-6-12)23(17,20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1517 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.63737	SlogP: 1.31507	Reactive groups: 0

Topological Properties
Globularity: 0.0284022	Sterimol/B1: 2.66036	Sterimol/B2: 3.61679	Sterimol/B3: 3.61857
Sterimol/B4: 5.15944	Sterimol/L: 20.6326

Surface and Volume Properties
Accessible surface: 593.787	Positive charged surface: 351.04	Negative charged surface: 242.747	Volume: 301
Hydrophobic surface: 408.289	Hydrophilic surface: 185.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00829381
CHEMDIV-ZINC00031648