MMsINC Database Search


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MMsINC code: MMs03681171

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccc1)CC)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H16N2O4S/c1-3-11-7-6-10-14(16-11)17-22(19,20)13-9-5-4-8-12(13)15(18)21-2/h4-10H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1449 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -2.99673	SlogP: 2.23137	Reactive groups: 0

Topological Properties
Globularity: 0.179987	Sterimol/B1: 2.71853	Sterimol/B2: 4.09757	Sterimol/B3: 5.12331
Sterimol/B4: 6.86723	Sterimol/L: 13.0424

Surface and Volume Properties
Accessible surface: 504.484	Positive charged surface: 319.16	Negative charged surface: 185.323	Volume: 285.625
Hydrophobic surface: 402.73	Hydrophilic surface: 101.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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.