MMsINC Database Search


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MMsINC code: MMs00783921

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

s1cc(c2c1cccc2)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H11NO3S/c18-15(13-9-21-14-7-2-1-6-12(13)14)17-11-5-3-4-10(8-11)16(19)20/h1-9H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.369 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.8247	SlogP: 3.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0207428	Sterimol/B1: 2.16824	Sterimol/B2: 2.77618	Sterimol/B3: 3.58293
Sterimol/B4: 6.46818	Sterimol/L: 14.8604

Surface and Volume Properties
Accessible surface: 507.123	Positive charged surface: 239.519	Negative charged surface: 262.129	Volume: 262.375
Hydrophobic surface: 378.875	Hydrophilic surface: 128.248

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

MMs00783922
CHEMBRIDGE-ZINC04750454