MMsINC Database Search


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MMsINC code: MMs01335907

Type: Neutral
Formula: C₂₀H₁₈N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C20H18N2O6S/c23-19(21-13-17-7-4-12-27-17)14-28-20(24)15-8-10-18(11-9-15)29(25,26)22-16-5-2-1-3-6-16/h1-12,22H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4816 kcal/mol

Physical Properties
Molecular Weight: 414.438 g/mol	logS: -5.12049	SlogP: 2.82	Reactive groups: 0

Topological Properties
Globularity: 0.0474102	Sterimol/B1: 2.51008	Sterimol/B2: 4.04115	Sterimol/B3: 4.14834
Sterimol/B4: 8.03965	Sterimol/L: 20.6851

Surface and Volume Properties
Accessible surface: 693.047	Positive charged surface: 366.887	Negative charged surface: 326.159	Volume: 363
Hydrophobic surface: 500.563	Hydrophilic surface: 192.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.