MMsINC Database Search


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MMsINC code: MMs00443513

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C14H16N2O4S2/c1-9-13(22(19,20)16(2)3)8-12(21-9)14(18)15-10-4-6-11(17)7-5-10/h4-8,17H,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4943 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.02654	SlogP: 2.26472	Reactive groups: 0

Topological Properties
Globularity: 0.0498757	Sterimol/B1: 2.49503	Sterimol/B2: 3.27975	Sterimol/B3: 4.42737
Sterimol/B4: 6.28494	Sterimol/L: 17.7296

Surface and Volume Properties
Accessible surface: 544.723	Positive charged surface: 314.072	Negative charged surface: 230.651	Volume: 291.75
Hydrophobic surface: 397.446	Hydrophilic surface: 147.277

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.