MMsINC Database Search


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MMsINC code: MMs02311560

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(c1ccc(NC(=O)CC)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O4S/c1-3-17(21)19-14-6-10-16(11-7-14)24(22,23)15-8-4-13(5-9-15)18-12(2)20/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5802 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.9701	SlogP: 2.8263	Reactive groups: 0

Topological Properties
Globularity: 0.0683255	Sterimol/B1: 2.93726	Sterimol/B2: 3.42409	Sterimol/B3: 4.68089
Sterimol/B4: 6.45435	Sterimol/L: 19.8501

Surface and Volume Properties
Accessible surface: 602.056	Positive charged surface: 339.63	Negative charged surface: 262.426	Volume: 312.625
Hydrophobic surface: 428.027	Hydrophilic surface: 174.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.