MMsINC Database Search


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MMsINC code: MMs00175254

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H22N2O6S2/c1-3-20(4-2)28(23,24)15-7-5-14(6-8-15)19-27(21,22)16-9-10-17-18(13-16)26-12-11-25-17/h5-10,13,19H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3363 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.8643	SlogP: 2.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0836094	Sterimol/B1: 3.73498	Sterimol/B2: 3.77521	Sterimol/B3: 4.4883
Sterimol/B4: 6.37419	Sterimol/L: 17.1117

Surface and Volume Properties
Accessible surface: 639.983	Positive charged surface: 399.017	Negative charged surface: 240.966	Volume: 366.5
Hydrophobic surface: 444.811	Hydrophilic surface: 195.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.