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MMsINC code: MMs00290695

Type: Neutral
Formula: C₁₄H₁₇NO₇S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1cc(ccc1OC)\C=C\C(O)=O

InChI:

InChI=1/C14H17NO7S2/c1-22-12-4-2-10(3-5-14(16)17)8-13(12)24(20,21)15-11-6-7-23(18,19)9-11/h2-5,8,11,15H,6-7,9H2,1H3,(H,16,17)/b5-3+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6364 kcal/mol

Physical Properties
Molecular Weight: 375.422 g/mol	logS: -2.21024	SlogP: 0.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0923048	Sterimol/B1: 1.97053	Sterimol/B2: 2.99164	Sterimol/B3: 5.99049
Sterimol/B4: 7.41566	Sterimol/L: 16.4987

Surface and Volume Properties
Accessible surface: 545.397	Positive charged surface: 280.947	Negative charged surface: 264.45	Volume: 300.875
Hydrophobic surface: 300.364	Hydrophilic surface: 245.033

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00290696
ASINEX-ZINC03864710