MMsINC Database Search


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MMsINC code: MMs01696192

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)NCc2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C16H18N2O4S/c1-11-3-5-12(6-4-11)10-18-16(19)14-9-13(23(17,20)21)7-8-15(14)22-2/h3-9H,10H2,1-2H3,(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)=43.0107 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -4.04982	SlogP: 1.84742	Reactive groups: 0

Topological Properties
Globularity: 0.058483	Sterimol/B1: 3.52557	Sterimol/B2: 3.78969	Sterimol/B3: 5.38237
Sterimol/B4: 6.24655	Sterimol/L: 15.7499

Surface and Volume Properties
Accessible surface: 592.135	Positive charged surface: 359.461	Negative charged surface: 232.674	Volume: 302.625
Hydrophobic surface: 415.13	Hydrophilic surface: 177.005

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

MMs01696193
ENAMINE-ZINC06785272