MMsINC Database Search


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MMsINC code: MMs02882369

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2cccc(OC)c2OCC=C)cc1

InChI:

InChI=1/C17H20N2O4S/c1-3-11-23-17-13(5-4-6-16(17)22-2)12-19-14-7-9-15(10-8-14)24(18,20)21/h3-10,19H,1,11-12H2,2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1682 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.77284	SlogP: 2.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0543474	Sterimol/B1: 3.5416	Sterimol/B2: 3.54687	Sterimol/B3: 5.57145
Sterimol/B4: 6.25126	Sterimol/L: 17.52

Surface and Volume Properties
Accessible surface: 607.464	Positive charged surface: 366.307	Negative charged surface: 241.157	Volume: 321.125
Hydrophobic surface: 399.031	Hydrophilic surface: 208.433

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

MMs02882370
PUBCHEM-ZINC02181817