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MMsINC code: MMs02581900

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

S1\C(=C\c2cc(OC)ccc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S2/c1-3-5-12(15(19)20)17-14(18)13(23-16(17)22)9-10-6-4-7-11(8-10)21-2/h4,6-9,12H,3,5H2,1-2H3,(H,19,20)/b13-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.883 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -5.32837	SlogP: 3.1497	Reactive groups: 0

Topological Properties
Globularity: 0.0921637	Sterimol/B1: 2.32749	Sterimol/B2: 2.82972	Sterimol/B3: 5.77422
Sterimol/B4: 6.27745	Sterimol/L: 15.5375

Surface and Volume Properties
Accessible surface: 573.049	Positive charged surface: 323.453	Negative charged surface: 249.595	Volume: 310.125
Hydrophobic surface: 350.311	Hydrophilic surface: 222.738

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

MMs02581901
OTAVA-ZINC03071872