MMsINC Database Search


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MMsINC code: MMs02670116

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O5S/c1-18(2)24(22,23)14-5-3-4-12(10-14)15(19)17-13-8-6-11(7-9-13)16(20)21/h3-10H,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5392 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.23783	SlogP: 1.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0456409	Sterimol/B1: 2.16432	Sterimol/B2: 2.64207	Sterimol/B3: 4.50738
Sterimol/B4: 7.54356	Sterimol/L: 18.5971

Surface and Volume Properties
Accessible surface: 572.378	Positive charged surface: 338.72	Negative charged surface: 233.658	Volume: 305.875
Hydrophobic surface: 382.347	Hydrophilic surface: 190.031

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02670117
PUBCHEM-ZINC00386211