MMsINC Database Search


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MMsINC code: MMs00114386

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)CCC

InChI:

InChI=1/C16H17NO4S/c1-3-4-13(18)17-15-14(16(19)20)12(9-22-15)10-5-7-11(21-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3703 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.72249	SlogP: 3.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0224586	Sterimol/B1: 2.91021	Sterimol/B2: 3.55284	Sterimol/B3: 3.99031
Sterimol/B4: 5.01856	Sterimol/L: 19.3441

Surface and Volume Properties
Accessible surface: 568.397	Positive charged surface: 354.782	Negative charged surface: 213.615	Volume: 293.625
Hydrophobic surface: 421.024	Hydrophilic surface: 147.373

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00114387
ASINEX-ZINC00303257