MMsINC Database Search


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MMsINC code: MMs01983673

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(c2ccc(O)cc2)C1=O

InChI:

InChI=1/C16H11NO3S/c18-13-8-6-12(7-9-13)17-15(19)14(21-16(17)20)10-11-4-2-1-3-5-11/h1-10,18H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5393 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.44658	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.0393457	Sterimol/B1: 3.23245	Sterimol/B2: 3.46293	Sterimol/B3: 3.5421
Sterimol/B4: 4.43049	Sterimol/L: 17.0247

Surface and Volume Properties
Accessible surface: 523.293	Positive charged surface: 254.559	Negative charged surface: 268.734	Volume: 265.125
Hydrophobic surface: 364.415	Hydrophilic surface: 158.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.