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MMsINC code: MMs01245529

Type: Ionized
Formula: C₁₆H₁₆NO₄S₂-

SMILES:

S1\C(=C/c2ccccc2O)\C(=O)N(CCCCCC(=O)[O-])C1=S

InChI:

InChI=1/C16H17NO4S2/c18-12-7-4-3-6-11(12)10-13-15(21)17(16(22)23-13)9-5-1-2-8-14(19)20/h3-4,6-7,10,18H,1-2,5,8-9H2,(H,19,20)/p-1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4875 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.61952	SlogP: 1.9037	Reactive groups: 0

Topological Properties
Globularity: 0.0417401	Sterimol/B1: 3.44789	Sterimol/B2: 4.31904	Sterimol/B3: 5.05971
Sterimol/B4: 5.42964	Sterimol/L: 19.3126

Surface and Volume Properties
Accessible surface: 602.321	Positive charged surface: 305.081	Negative charged surface: 297.24	Volume: 313.625
Hydrophobic surface: 330.495	Hydrophilic surface: 271.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01245528
ENAMINE-ZINC01908294