MMsINC Database Search


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MMsINC code: MMs01313636

Type: Neutral
Formula: C₂₁H₁₉NO₆S₂

SMILES:

s1cccc1S(=O)(=O)N(C)c1ccc(OCC(OCC(=O)c2ccccc2)=O)cc1

InChI:

InChI=1/C21H19NO6S2/c1-22(30(25,26)21-8-5-13-29-21)17-9-11-18(12-10-17)27-15-20(24)28-14-19(23)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.192 kcal/mol

Physical Properties
Molecular Weight: 445.516 g/mol	logS: -5.64511	SlogP: 3.3781	Reactive groups: 1

Topological Properties
Globularity: 0.015437	Sterimol/B1: 2.89019	Sterimol/B2: 3.07251	Sterimol/B3: 4.49122
Sterimol/B4: 7.82928	Sterimol/L: 22.1721

Surface and Volume Properties
Accessible surface: 706.185	Positive charged surface: 358.786	Negative charged surface: 347.399	Volume: 387.375
Hydrophobic surface: 560.757	Hydrophilic surface: 145.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.