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MMsINC code: MMs01245527

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)=28.7295 kcal/mol

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

Topological Properties
Globularity: 0.0581281	Sterimol/B1: 2.59154	Sterimol/B2: 2.70521	Sterimol/B3: 3.92426
Sterimol/B4: 9.23336	Sterimol/L: 17.0224

Surface and Volume Properties
Accessible surface: 595.034	Positive charged surface: 301.224	Negative charged surface: 293.81	Volume: 312.25
Hydrophobic surface: 324.778	Hydrophilic surface: 270.256

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

search links for this molecule:

Parent related molecule:

MMs01245526
ENAMINE-ZINC01908292