MMsINC Database Search


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MMsINC code: MMs01776329

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(CC(=O)N(C(C)C)c1ccccc1)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C19H22N2O3S/c1-14(2)21(16-7-5-4-6-8-16)18(22)13-25-17-11-9-15(10-12-17)20-19(23)24-3/h4-12,14H,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.601 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.23005	SlogP: 4.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0222263	Sterimol/B1: 2.37042	Sterimol/B2: 2.72296	Sterimol/B3: 4.85888
Sterimol/B4: 6.80183	Sterimol/L: 21.1435

Surface and Volume Properties
Accessible surface: 626.7	Positive charged surface: 385.592	Negative charged surface: 241.108	Volume: 341.75
Hydrophobic surface: 467.147	Hydrophilic surface: 159.553

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.