MMsINC Database Search


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MMsINC code: MMs01476092

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(CC(OCC(=O)Nc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C16H15NO3S/c18-15(17-13-7-3-1-4-8-13)11-20-16(19)12-21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5176 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.81088	SlogP: 2.9606	Reactive groups: 1

Topological Properties
Globularity: 0.00973199	Sterimol/B1: 2.62689	Sterimol/B2: 2.72844	Sterimol/B3: 2.95633
Sterimol/B4: 5.46409	Sterimol/L: 19.5884

Surface and Volume Properties
Accessible surface: 563.707	Positive charged surface: 313.315	Negative charged surface: 250.392	Volume: 282.75
Hydrophobic surface: 442.623	Hydrophilic surface: 121.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.