MMsINC Database Search


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MMsINC code: MMs01490342

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C20H21NO6S/c22-18-7-3-2-6-17(18)20(24)27-14-19(23)15-8-10-16(11-9-15)28(25,26)21-12-4-1-5-13-21/h2-3,6-11,22H,1,4-5,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1883 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.17162	SlogP: 2.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0345689	Sterimol/B1: 3.02274	Sterimol/B2: 3.1005	Sterimol/B3: 5.06772
Sterimol/B4: 5.72387	Sterimol/L: 21.0191

Surface and Volume Properties
Accessible surface: 655.975	Positive charged surface: 391.411	Negative charged surface: 264.564	Volume: 360.75
Hydrophobic surface: 493.762	Hydrophilic surface: 162.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.