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MMsINC code: MMs03407842

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S2/c1-9(2)13(15(19)20)17-14(18)12(23-16(17)22)8-10-4-6-11(21-3)7-5-10/h4-9,13H,1-3H3,(H,19,20)/b12-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.621 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -5.01492	SlogP: 3.0056	Reactive groups: 0

Topological Properties
Globularity: 0.125771	Sterimol/B1: 2.23524	Sterimol/B2: 4.9507	Sterimol/B3: 5.01431
Sterimol/B4: 6.37771	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 553.5	Positive charged surface: 310.492	Negative charged surface: 243.008	Volume: 310.625
Hydrophobic surface: 331.572	Hydrophilic surface: 221.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03407843
PUBCHEM-ZINC05835598