MMsINC Database Search


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MMsINC code: MMs01073432

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C14H14N2O4S2/c1-10(17)16-22(19,20)13-6-4-11(5-7-13)15-14(18)9-12-3-2-8-21-12/h2-8H,9H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7736 kcal/mol

Physical Properties
Molecular Weight: 338.408 g/mol	logS: -3.65555	SlogP: 1.75407	Reactive groups: 0

Topological Properties
Globularity: 0.0594415	Sterimol/B1: 2.57255	Sterimol/B2: 3.55196	Sterimol/B3: 4.92186
Sterimol/B4: 5.62445	Sterimol/L: 17.4223

Surface and Volume Properties
Accessible surface: 557.848	Positive charged surface: 284.344	Negative charged surface: 273.503	Volume: 287.75
Hydrophobic surface: 412.04	Hydrophilic surface: 145.808

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: no related molecules available.