MMsINC Database Search


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MMsINC code: MMs01973354

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1cccc1CC(=O)Nc1ccc(S(=O)(=O)NC)cc1

InChI:

InChI=1/C13H14N2O3S2/c1-14-20(17,18)12-6-4-10(5-7-12)15-13(16)9-11-3-2-8-19-11/h2-8,14H,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3709 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -3.06099	SlogP: 1.83737	Reactive groups: 0

Topological Properties
Globularity: 0.0481693	Sterimol/B1: 2.95837	Sterimol/B2: 3.73307	Sterimol/B3: 4.60894
Sterimol/B4: 4.69982	Sterimol/L: 16.192

Surface and Volume Properties
Accessible surface: 525.148	Positive charged surface: 292.212	Negative charged surface: 232.936	Volume: 268.75
Hydrophobic surface: 395.888	Hydrophilic surface: 129.26

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.