MMsINC Database Search


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MMsINC code: MMs01483056

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)N1CCCC1=O)=O

InChI:

InChI=1/C20H20N2O6S/c23-18-10-5-11-22(18)19(24)14-28-20(25)16-8-4-9-17(12-16)29(26,27)21-13-15-6-2-1-3-7-15/h1-4,6-9,12,21H,5,10-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9939 kcal/mol

Physical Properties
Molecular Weight: 416.454 g/mol	logS: -4.05891	SlogP: 1.7373	Reactive groups: 0

Topological Properties
Globularity: 0.0530143	Sterimol/B1: 2.10425	Sterimol/B2: 3.44984	Sterimol/B3: 5.34234
Sterimol/B4: 8.40555	Sterimol/L: 20.1741

Surface and Volume Properties
Accessible surface: 695.992	Positive charged surface: 391.447	Negative charged surface: 304.545	Volume: 366.5
Hydrophobic surface: 500.32	Hydrophilic surface: 195.672

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.