MMsINC Database Search


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MMsINC code: MMs03179706

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C17H20N2O4S/c1-3-23-17(20)18-15-9-11-16(12-10-15)24(21,22)19-13(2)14-7-5-4-6-8-14/h4-13,19H,3H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0504 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.92409	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.0470034	Sterimol/B1: 2.83789	Sterimol/B2: 3.16618	Sterimol/B3: 5.04162
Sterimol/B4: 6.44828	Sterimol/L: 19.5885

Surface and Volume Properties
Accessible surface: 606.497	Positive charged surface: 352.287	Negative charged surface: 254.21	Volume: 319.75
Hydrophobic surface: 431.367	Hydrophilic surface: 175.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.