MMsINC Database Search


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MMsINC code: MMs00730465

Type: Neutral
Formula: C₂₀H₂₆N₂OS

SMILES:

S(CC(=O)NCC1CCCCC1)c1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C20H26N2OS/c1-14-7-6-10-17-15(2)11-19(22-20(14)17)24-13-18(23)21-12-16-8-4-3-5-9-16/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4627 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -6.28741	SlogP: 4.64024	Reactive groups: 0

Topological Properties
Globularity: 0.020515	Sterimol/B1: 2.65197	Sterimol/B2: 2.72117	Sterimol/B3: 3.54197
Sterimol/B4: 7.34238	Sterimol/L: 18.3819

Surface and Volume Properties
Accessible surface: 637.161	Positive charged surface: 419.694	Negative charged surface: 212.158	Volume: 348.75
Hydrophobic surface: 542.661	Hydrophilic surface: 94.5

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.