MMsINC Database Search


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MMsINC code: MMs03904623

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(=O)(=O)(C)C1C(N(CCN)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,12H,7-8,14H2,1H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9236 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -1.70774	SlogP: -0.3936	Reactive groups: 0

Topological Properties
Globularity: 0.194173	Sterimol/B1: 3.20751	Sterimol/B2: 3.59443	Sterimol/B3: 4.14577
Sterimol/B4: 7.89743	Sterimol/L: 12.9976

Surface and Volume Properties
Accessible surface: 473.102	Positive charged surface: 293.666	Negative charged surface: 179.435	Volume: 255.75
Hydrophobic surface: 299.933	Hydrophilic surface: 173.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03904624
PUBCHEM-ZINC06928583