MMsINC Database Search


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MMsINC code: MMs00171818

Type: Ionized
Formula: C₁₈H₁₈NO₆S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.575 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -3.60726	SlogP: 0.83567	Reactive groups: 0

Topological Properties
Globularity: 0.342133	Sterimol/B1: 3.58047	Sterimol/B2: 5.29803	Sterimol/B3: 6.09007
Sterimol/B4: 6.60371	Sterimol/L: 12.4144

Surface and Volume Properties
Accessible surface: 545.573	Positive charged surface: 339.416	Negative charged surface: 206.156	Volume: 331.375
Hydrophobic surface: 399.367	Hydrophilic surface: 146.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00171817
ASINEX-ZINC00804403