MMsINC Database Search


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MMsINC code: MMs00222110

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1

InChI:

InChI=1/C18H22N2O5S2/c1-20(2)27(23,24)16-9-7-15(8-10-16)26(21,22)19-13-18-17-6-4-3-5-14(17)11-12-25-18/h3-10,18-19H,11-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3377 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.23083	SlogP: 1.62467	Reactive groups: 0

Topological Properties
Globularity: 0.0465258	Sterimol/B1: 2.93221	Sterimol/B2: 4.14745	Sterimol/B3: 5.30655
Sterimol/B4: 7.11573	Sterimol/L: 17.8302

Surface and Volume Properties
Accessible surface: 645.885	Positive charged surface: 400.08	Negative charged surface: 245.804	Volume: 357.5
Hydrophobic surface: 501.983	Hydrophilic surface: 143.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.