MMsINC Database Search


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MMsINC code: MMs00671302

Type: Neutral
Formula: C₁₈H₁₃NO₄S

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C18H13NO4S/c20-14-9-5-4-8-13(14)10-16-17(22)19(18(23)24-16)11-15(21)12-6-2-1-3-7-12/h1-10,20H,11H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.254 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.72197	SlogP: 3.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0396368	Sterimol/B1: 3.33205	Sterimol/B2: 3.57348	Sterimol/B3: 3.9264
Sterimol/B4: 5.03593	Sterimol/L: 18.6123

Surface and Volume Properties
Accessible surface: 565.043	Positive charged surface: 276.452	Negative charged surface: 288.591	Volume: 299.5
Hydrophobic surface: 381.494	Hydrophilic surface: 183.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.