MMsINC Database Search


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MMsINC code: MMs03498739

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C17H20N2O4S/c1-4-23-17(20)18-14-7-9-16(10-8-14)24(21,22)19-15-6-5-12(2)13(3)11-15/h5-11,19H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4184 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.60068	SlogP: 3.67264	Reactive groups: 0

Topological Properties
Globularity: 0.106447	Sterimol/B1: 3.34138	Sterimol/B2: 4.1884	Sterimol/B3: 4.20168
Sterimol/B4: 8.11226	Sterimol/L: 16.0069

Surface and Volume Properties
Accessible surface: 603.028	Positive charged surface: 366.523	Negative charged surface: 236.506	Volume: 320.625
Hydrophobic surface: 437.719	Hydrophilic surface: 165.309

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.