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MMsINC code: MMs00697301

Type: Ionized
Formula: C₁₈H₂₀NO₅S₂-

SMILES:

S1\C(=C\c2cc(OCC)c(O)cc2)\C(=O)N(CCCCCC(=O)[O-])C1=S

InChI:

InChI=1/C18H21NO5S2/c1-2-24-14-10-12(7-8-13(14)20)11-15-17(23)19(18(25)26-15)9-5-3-4-6-16(21)22/h7-8,10-11,20H,2-6,9H2,1H3,(H,21,22)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5175 kcal/mol

Physical Properties
Molecular Weight: 394.492 g/mol	logS: -4.99711	SlogP: 2.3024	Reactive groups: 0

Topological Properties
Globularity: 0.0651792	Sterimol/B1: 2.23141	Sterimol/B2: 4.43682	Sterimol/B3: 5.66939
Sterimol/B4: 7.40956	Sterimol/L: 19.9542

Surface and Volume Properties
Accessible surface: 674.881	Positive charged surface: 381.661	Negative charged surface: 293.22	Volume: 355.375
Hydrophobic surface: 377.37	Hydrophilic surface: 297.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00697300
CHEMBRIDGE-ZINC01780684