MMsINC Database Search


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MMsINC code: MMs02056682

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6443 kcal/mol

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

Topological Properties
Globularity: 0.121325	Sterimol/B1: 3.65795	Sterimol/B2: 4.3377	Sterimol/B3: 4.83752
Sterimol/B4: 7.12359	Sterimol/L: 14.5744

Surface and Volume Properties
Accessible surface: 593.822	Positive charged surface: 383.622	Negative charged surface: 210.2	Volume: 340.5
Hydrophobic surface: 419.206	Hydrophilic surface: 174.616

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.