MMsINC Database Search


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MMsINC code: MMs02951282

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NCC)cc1)c1ccccc1

InChI:

InChI=1/C14H16N2O4S2/c1-2-15-21(17,18)14-10-8-12(9-11-14)16-22(19,20)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1136 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.21191	SlogP: 1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0975796	Sterimol/B1: 3.4888	Sterimol/B2: 4.25165	Sterimol/B3: 4.40883
Sterimol/B4: 4.85866	Sterimol/L: 15.7384

Surface and Volume Properties
Accessible surface: 542.825	Positive charged surface: 288.361	Negative charged surface: 254.464	Volume: 289.5
Hydrophobic surface: 357.433	Hydrophilic surface: 185.392

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.