MMsINC Database Search


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MMsINC code: MMs00134739

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C18H14N2O3S/c21-15-7-2-6-14(11-15)19-17(22)12-4-1-5-13(10-12)20-18(23)16-8-3-9-24-16/h1-11,21H,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1356 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -4.76958	SlogP: 3.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0166569	Sterimol/B1: 2.20838	Sterimol/B2: 2.53509	Sterimol/B3: 3.53091
Sterimol/B4: 8.63708	Sterimol/L: 18.2828

Surface and Volume Properties
Accessible surface: 587.566	Positive charged surface: 288.031	Negative charged surface: 299.535	Volume: 306.25
Hydrophobic surface: 457.857	Hydrophilic surface: 129.709

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