MMsINC Database Search


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MMsINC code: MMs00867409

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(NCCNS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O4S2/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7234 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.80302	SlogP: 1.56024	Reactive groups: 0

Topological Properties
Globularity: 0.110586	Sterimol/B1: 2.45102	Sterimol/B2: 3.83928	Sterimol/B3: 5.80231
Sterimol/B4: 7.33123	Sterimol/L: 17.4779

Surface and Volume Properties
Accessible surface: 619.723	Positive charged surface: 328.396	Negative charged surface: 291.328	Volume: 324.375
Hydrophobic surface: 454.507	Hydrophilic surface: 165.216

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.