MMsINC Database Search


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MMsINC code: MMs02034855

Type: Neutral
Formula: C₁₅H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C15H20N2O6S2/c18-15(16-13-5-10-24(19,20)11-13)12-1-3-14(4-2-12)25(21,22)17-6-8-23-9-7-17/h1-4,13H,5-11H2,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2191 kcal/mol

Physical Properties
Molecular Weight: 388.465 g/mol	logS: -2.19783	SlogP: -0.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0616055	Sterimol/B1: 2.44141	Sterimol/B2: 3.82468	Sterimol/B3: 4.52418
Sterimol/B4: 6.34427	Sterimol/L: 17.4988

Surface and Volume Properties
Accessible surface: 596.186	Positive charged surface: 359.119	Negative charged surface: 237.067	Volume: 321.5
Hydrophobic surface: 419.154	Hydrophilic surface: 177.032

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