MMsINC Database Search


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MMsINC code: MMs00444123

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C14H16N2O4S2/c1-9-4-5-12(17)11(6-9)15-14(18)13-7-10(8-21-13)22(19,20)16(2)3/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)=56.2664 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.18707	SlogP: 2.26472	Reactive groups: 0

Topological Properties
Globularity: 0.032294	Sterimol/B1: 2.03746	Sterimol/B2: 3.30318	Sterimol/B3: 4.18973
Sterimol/B4: 7.28431	Sterimol/L: 16.7073

Surface and Volume Properties
Accessible surface: 559.074	Positive charged surface: 326.183	Negative charged surface: 232.89	Volume: 291.375
Hydrophobic surface: 418.539	Hydrophilic surface: 140.535

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.