MMsINC Database Search


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MMsINC code: MMs03862447

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1cccc1C(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C14H15NO2S/c1-10(13(16)11-6-3-2-4-7-11)15-14(17)12-8-5-9-18-12/h2-10,13,16H,1H3,(H,15,17)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0554 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.23025	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.157389	Sterimol/B1: 2.07248	Sterimol/B2: 3.58844	Sterimol/B3: 3.643
Sterimol/B4: 8.60656	Sterimol/L: 12.7776

Surface and Volume Properties
Accessible surface: 476.379	Positive charged surface: 239.129	Negative charged surface: 237.251	Volume: 251.25
Hydrophobic surface: 391.586	Hydrophilic surface: 84.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.