MMsINC Database Search


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MMsINC code: MMs01048905

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(CC(=O)NCCOC)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C20H27N3O3S/c1-26-12-9-21-19(24)15-27-18-13-23(17-8-4-3-7-16(17)18)14-20(25)22-10-5-2-6-11-22/h3-4,7-8,13H,2,5-6,9-12,14-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1481 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.72613	SlogP: 2.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0442155	Sterimol/B1: 3.21513	Sterimol/B2: 3.3147	Sterimol/B3: 4.07108
Sterimol/B4: 11.2577	Sterimol/L: 17.2856

Surface and Volume Properties
Accessible surface: 708.874	Positive charged surface: 515.829	Negative charged surface: 186.787	Volume: 380.75
Hydrophobic surface: 593.091	Hydrophilic surface: 115.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.