MMsINC Database Search


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MMsINC code: MMs01702808

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2c(nc1C(N(C(=O)COc1ccc(cc1)C(OC)=O)C)C)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-13(19-21-16-6-4-5-7-17(16)27-19)22(2)18(23)12-26-15-10-8-14(9-11-15)20(24)25-3/h4-11,13H,12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.571 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.49561	SlogP: 3.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0699776	Sterimol/B1: 2.30553	Sterimol/B2: 3.05144	Sterimol/B3: 5.2284
Sterimol/B4: 8.18652	Sterimol/L: 20.2779

Surface and Volume Properties
Accessible surface: 662.736	Positive charged surface: 411.06	Negative charged surface: 251.676	Volume: 357.375
Hydrophobic surface: 540.855	Hydrophilic surface: 121.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.