MMsINC Database Search


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MMsINC code: MMs01465355

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H20N2O5S/c1-25-16-6-3-13(9-17(16)26-2)7-8-21-19(23)11-27-20(24)14-4-5-15-18(10-14)28-12-22-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.668 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.55442	SlogP: 2.82917	Reactive groups: 0

Topological Properties
Globularity: 0.0524369	Sterimol/B1: 2.28233	Sterimol/B2: 4.09637	Sterimol/B3: 4.26953
Sterimol/B4: 6.95128	Sterimol/L: 23.18

Surface and Volume Properties
Accessible surface: 702.4	Positive charged surface: 477.345	Negative charged surface: 225.055	Volume: 363.875
Hydrophobic surface: 537.397	Hydrophilic surface: 165.003

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.