MMsINC Database Search


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MMsINC code: MMs02056697

Type: Neutral
Formula: C₁₄H₂₁NO₅S₂

SMILES:

S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1ccc(OCC)cc1

InChI:

InChI=1/C14H21NO5S2/c1-3-15(12-9-10-21(16,17)11-12)22(18,19)14-7-5-13(6-8-14)20-4-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5778 kcal/mol

Physical Properties
Molecular Weight: 347.456 g/mol	logS: -2.46502	SlogP: 1.283	Reactive groups: 0

Topological Properties
Globularity: 0.0921659	Sterimol/B1: 2.19671	Sterimol/B2: 3.60672	Sterimol/B3: 5.15193
Sterimol/B4: 8.20923	Sterimol/L: 16.0147

Surface and Volume Properties
Accessible surface: 554.293	Positive charged surface: 313.878	Negative charged surface: 240.416	Volume: 301.625
Hydrophobic surface: 376.379	Hydrophilic surface: 177.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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.