MMsINC Database Search


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MMsINC code: MMs01033619

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

s1c2cc(ccc2nc1N1CCOCC1)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H21N3O4S/c1-25-16-6-4-14(12-17(16)26-2)21-19(24)13-3-5-15-18(11-13)28-20(22-15)23-7-9-27-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.299 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.96137	SlogP: 3.4024	Reactive groups: 0

Topological Properties
Globularity: 0.0205524	Sterimol/B1: 2.16036	Sterimol/B2: 2.91084	Sterimol/B3: 3.78334
Sterimol/B4: 7.35642	Sterimol/L: 21.1695

Surface and Volume Properties
Accessible surface: 665.66	Positive charged surface: 485.766	Negative charged surface: 179.894	Volume: 363.75
Hydrophobic surface: 564.545	Hydrophilic surface: 101.115

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.