MMsINC Database Search


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MMsINC code: MMs00136856

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC2CC2)C(=O)c2c1cccc2

InChI:

InChI=1/C12H12N2O4S/c15-11(13-8-5-6-8)7-14-12(16)9-3-1-2-4-10(9)19(14,17)18/h1-4,8H,5-7H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8744 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -2.55142	SlogP: 0.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0663532	Sterimol/B1: 2.87735	Sterimol/B2: 2.90981	Sterimol/B3: 4.08382
Sterimol/B4: 5.40708	Sterimol/L: 15.0111

Surface and Volume Properties
Accessible surface: 487.897	Positive charged surface: 260.581	Negative charged surface: 227.316	Volume: 237.5
Hydrophobic surface: 296.946	Hydrophilic surface: 190.951

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.