MMsINC Database Search


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MMsINC code: MMs01256673

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

s1c2c(nc1CCCC(OCC(=O)NC(=O)c1ccccc1OC)=O)cccc2

InChI:

InChI=1/C21H20N2O5S/c1-27-16-9-4-2-7-14(16)21(26)23-18(24)13-28-20(25)12-6-11-19-22-15-8-3-5-10-17(15)29-19/h2-5,7-10H,6,11-13H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6535 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -4.80686	SlogP: 3.12737	Reactive groups: 1

Topological Properties
Globularity: 0.0151572	Sterimol/B1: 2.57198	Sterimol/B2: 3.81275	Sterimol/B3: 4.09419
Sterimol/B4: 7.21524	Sterimol/L: 23.5527

Surface and Volume Properties
Accessible surface: 719.089	Positive charged surface: 451.222	Negative charged surface: 267.867	Volume: 374.75
Hydrophobic surface: 585.022	Hydrophilic surface: 134.067

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.