MMsINC Database Search


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MMsINC code: MMs00910545

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NCC=C)C(=O)c2c1cccc2

InChI:

InChI=1/C12H12N2O4S/c1-2-7-13-11(15)8-14-12(16)9-5-3-4-6-10(9)19(14,17)18/h2-6H,1,7-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9191 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -2.49527	SlogP: 0.1333	Reactive groups: 0

Topological Properties
Globularity: 0.0527639	Sterimol/B1: 2.82697	Sterimol/B2: 3.14694	Sterimol/B3: 3.92027
Sterimol/B4: 5.35879	Sterimol/L: 16.4515

Surface and Volume Properties
Accessible surface: 491.036	Positive charged surface: 254.437	Negative charged surface: 236.599	Volume: 238.375
Hydrophobic surface: 283.658	Hydrophilic surface: 207.378

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.