MMsINC Database Search


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MMsINC code: MMs00557231

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C16H20N2O4S2/c1-3-18(4-2)24(21,22)16-12-10-15(11-13-16)23(19,20)17-14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1486 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.6147	SlogP: 2.5179	Reactive groups: 0

Topological Properties
Globularity: 0.0915796	Sterimol/B1: 3.2654	Sterimol/B2: 3.92848	Sterimol/B3: 4.48938
Sterimol/B4: 6.68128	Sterimol/L: 15.1515

Surface and Volume Properties
Accessible surface: 581.511	Positive charged surface: 322.414	Negative charged surface: 259.096	Volume: 325.125
Hydrophobic surface: 401.741	Hydrophilic surface: 179.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.