MMsINC Database Search


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MMsINC code: MMs02521722

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)COC)cc1

InChI:

InChI=1/C17H20N2O4S/c1-23-13-17(20)19-15-7-9-16(10-8-15)24(21,22)18-12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.233 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.39696	SlogP: 1.79247	Reactive groups: 0

Topological Properties
Globularity: 0.0466434	Sterimol/B1: 3.16216	Sterimol/B2: 3.95084	Sterimol/B3: 4.08909
Sterimol/B4: 7.19053	Sterimol/L: 19.174

Surface and Volume Properties
Accessible surface: 627.453	Positive charged surface: 391.501	Negative charged surface: 235.952	Volume: 323.875
Hydrophobic surface: 486.744	Hydrophilic surface: 140.709

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.