MMsINC Database Search


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MMsINC code: MMs01324396

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C20H21NO6S/c1-26-17-8-4-15(5-9-17)19(22)14-27-20(23)16-6-10-18(11-7-16)28(24,25)21-12-2-3-13-21/h4-11H,2-3,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4177 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.38218	SlogP: 2.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0394859	Sterimol/B1: 3.31627	Sterimol/B2: 4.00223	Sterimol/B3: 4.7672
Sterimol/B4: 5.33802	Sterimol/L: 21.6829

Surface and Volume Properties
Accessible surface: 676.379	Positive charged surface: 425.781	Negative charged surface: 250.598	Volume: 363.375
Hydrophobic surface: 533.875	Hydrophilic surface: 142.504

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.