MMsINC Database Search


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MMsINC code: MMs00178935

Type: Ionized
Formula: C₁₈H₁₄NO₆S-

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H15NO6S/c1-10(20)17-11(2)25-16-8-5-13(9-15(16)17)19-26(23,24)14-6-3-12(4-7-14)18(21)22/h3-9,19H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6114 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.34756	SlogP: 2.10812	Reactive groups: 0

Topological Properties
Globularity: 0.181892	Sterimol/B1: 3.14984	Sterimol/B2: 5.1088	Sterimol/B3: 5.47986
Sterimol/B4: 6.1151	Sterimol/L: 13.105

Surface and Volume Properties
Accessible surface: 572.293	Positive charged surface: 260.891	Negative charged surface: 308.032	Volume: 317.5
Hydrophobic surface: 353.321	Hydrophilic surface: 218.972

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

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Parent related molecule:

MMs00178934
ASINEX-ZINC00816419