MMsINC Database Search


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MMsINC code: MMs01048903

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C20H27N3O2S/c1-2-10-21-19(24)15-26-18-13-23(17-9-5-4-8-16(17)18)14-20(25)22-11-6-3-7-12-22/h4-5,8-9,13H,2-3,6-7,10-12,14-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0676 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -4.11247	SlogP: 3.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0411736	Sterimol/B1: 3.62599	Sterimol/B2: 3.71248	Sterimol/B3: 4.13634
Sterimol/B4: 10.01	Sterimol/L: 18.2939

Surface and Volume Properties
Accessible surface: 689.878	Positive charged surface: 474.684	Negative charged surface: 209.262	Volume: 372.5
Hydrophobic surface: 553.71	Hydrophilic surface: 136.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.