MMsINC Database Search


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MMsINC code: MMs02056681

Type: Neutral
Formula: C₁₆H₂₅NO₆S₂

SMILES:

S(=O)(=O)(N(CC(C)C)C1CCS(=O)(=O)C1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H25NO6S2/c1-12(2)10-17(13-7-8-24(18,19)11-13)25(20,21)14-5-6-15(22-3)16(9-14)23-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.496 kcal/mol

Physical Properties
Molecular Weight: 391.509 g/mol	logS: -2.59173	SlogP: 1.5376	Reactive groups: 0

Topological Properties
Globularity: 0.123113	Sterimol/B1: 3.64577	Sterimol/B2: 4.28287	Sterimol/B3: 5.54549
Sterimol/B4: 7.34168	Sterimol/L: 14.5255

Surface and Volume Properties
Accessible surface: 590.122	Positive charged surface: 380.974	Negative charged surface: 209.148	Volume: 341.625
Hydrophobic surface: 416.967	Hydrophilic surface: 173.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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.