MMsINC Database Search


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MMsINC code: MMs01626305

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C12H12N2O3S2/c1-9(15)13-10-4-2-5-11(8-10)14-19(16,17)12-6-3-7-18-12/h2-8,14H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1742 kcal/mol

Physical Properties
Molecular Weight: 296.371 g/mol	logS: -3.22118	SlogP: 2.5073	Reactive groups: 0

Topological Properties
Globularity: 0.193722	Sterimol/B1: 3.07235	Sterimol/B2: 3.99029	Sterimol/B3: 4.6665
Sterimol/B4: 6.7224	Sterimol/L: 12.7225

Surface and Volume Properties
Accessible surface: 487.902	Positive charged surface: 246.471	Negative charged surface: 241.431	Volume: 249.375
Hydrophobic surface: 352.412	Hydrophilic surface: 135.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.