MMsINC Database Search


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MMsINC code: MMs02082372

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1ccccc1C

InChI:

InChI=1/C17H20N2O4S2/c1-14-6-2-3-7-17(14)25(22,23)18-15-8-10-16(11-9-15)19-12-4-5-13-24(19,20)21/h2-3,6-11,18H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1729 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.67313	SlogP: 2.72582	Reactive groups: 0

Topological Properties
Globularity: 0.154879	Sterimol/B1: 2.83306	Sterimol/B2: 3.83654	Sterimol/B3: 5.59302
Sterimol/B4: 5.82796	Sterimol/L: 14.6541

Surface and Volume Properties
Accessible surface: 570.158	Positive charged surface: 323.193	Negative charged surface: 246.965	Volume: 326.625
Hydrophobic surface: 443.414	Hydrophilic surface: 126.744

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.