MMsINC Database Search


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MMsINC code: MMs00221923

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NCc2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8632 kcal/mol

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

Topological Properties
Globularity: 0.0483403	Sterimol/B1: 3.39266	Sterimol/B2: 4.05093	Sterimol/B3: 4.94882
Sterimol/B4: 5.13271	Sterimol/L: 20.6039

Surface and Volume Properties
Accessible surface: 661.868	Positive charged surface: 404.889	Negative charged surface: 256.979	Volume: 357.375
Hydrophobic surface: 505.717	Hydrophilic surface: 156.151

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.