MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00495883

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6945 kcal/mol

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

Topological Properties
Globularity: 0.214464	Sterimol/B1: 3.26578	Sterimol/B2: 4.43939	Sterimol/B3: 4.72716
Sterimol/B4: 6.23102	Sterimol/L: 12.4403

Surface and Volume Properties
Accessible surface: 460.794	Positive charged surface: 287.244	Negative charged surface: 173.55	Volume: 256.25
Hydrophobic surface: 284.052	Hydrophilic surface: 176.742

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00495884
CHEMBLOCK-ZINC00088963