MMsINC Database Search


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MMsINC code: MMs01235362

Type: Ionized
Formula: C₁₈H₁₅NO₈S-2

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(cc(OC)c1OC)\C=C\C(=O)[O-
]

InChI:

InChI=1/C18H17NO8S/c1-26-14-9-11(3-8-16(20)21)10-15(17(14)27-2)28(24,25)19-13-6-4-12(5-7-13)18(22)23/h3-10,19H,1-2H3,(H,20,21)(H,22,23)/p-2/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0211 kcal/mol

Physical Properties
Molecular Weight: 405.383 g/mol	logS: -4.113	SlogP: -0.3688	Reactive groups: 0

Topological Properties
Globularity: 0.305106	Sterimol/B1: 2.54347	Sterimol/B2: 5.33958	Sterimol/B3: 7.193
Sterimol/B4: 8.28829	Sterimol/L: 13.4714

Surface and Volume Properties
Accessible surface: 621.892	Positive charged surface: 325.257	Negative charged surface: 296.635	Volume: 341.5
Hydrophobic surface: 345.699	Hydrophilic surface: 276.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01235361
ENAMINE-ZINC00715666