MMsINC Database Search


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MMsINC code: MMs00238244

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(S(=O)(=O)NCc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C18H22N2O5S2/c1-25-16-7-4-6-15(12-16)14-19-26(21,22)17-8-5-9-18(13-17)27(23,24)20-10-2-3-11-20/h4-9,12-13,19H,2-3,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1709 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.50708	SlogP: 2.2246	Reactive groups: 0

Topological Properties
Globularity: 0.0646826	Sterimol/B1: 2.61331	Sterimol/B2: 4.69867	Sterimol/B3: 4.90511
Sterimol/B4: 7.41164	Sterimol/L: 19.1763

Surface and Volume Properties
Accessible surface: 662.998	Positive charged surface: 405.169	Negative charged surface: 257.829	Volume: 360.625
Hydrophobic surface: 509.995	Hydrophilic surface: 153.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.