MMsINC Database Search


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MMsINC code: MMs02572416

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)CC(=O)N

InChI:

InChI=1/C12H16N2O3S/c1-2-17-10-5-3-9(4-6-10)14-12(16)8-18-7-11(13)15/h3-6H,2,7-8H2,1H3,(H2,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3212 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -3.235	SlogP: 1.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0135022	Sterimol/B1: 2.47707	Sterimol/B2: 2.99606	Sterimol/B3: 3.13847
Sterimol/B4: 4.54605	Sterimol/L: 19.4195

Surface and Volume Properties
Accessible surface: 524.57	Positive charged surface: 347.006	Negative charged surface: 177.564	Volume: 249.75
Hydrophobic surface: 310.404	Hydrophilic surface: 214.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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.