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MMsINC code: MMs01513251

Type: Neutral
Formula: C₁₁H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)NC2CC2)c(OC)cc1

InChI:

InChI=1/C11H14N2O4S/c1-17-10-5-4-8(18(12,15)16)6-9(10)11(14)13-7-2-3-7/h4-7H,2-3H2,1H3,(H,13,14)(H2,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2525 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -2.36038	SlogP: 0.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0634985	Sterimol/B1: 2.48917	Sterimol/B2: 2.87004	Sterimol/B3: 3.17285
Sterimol/B4: 9.49199	Sterimol/L: 12.3236

Surface and Volume Properties
Accessible surface: 485.861	Positive charged surface: 301.456	Negative charged surface: 184.405	Volume: 235
Hydrophobic surface: 269.28	Hydrophilic surface: 216.581

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

MMs01513252
ENAMINE-ZINC03569810