MMsINC Database Search


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MMsINC code: MMs00635537

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7477 kcal/mol

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

Topological Properties
Globularity: 0.00657361	Sterimol/B1: 2.10235	Sterimol/B2: 2.42369	Sterimol/B3: 2.99175
Sterimol/B4: 6.07255	Sterimol/L: 20.0544

Surface and Volume Properties
Accessible surface: 587.193	Positive charged surface: 290.954	Negative charged surface: 296.239	Volume: 305.375
Hydrophobic surface: 456.85	Hydrophilic surface: 130.343

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.