MMsINC Database Search


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MMsINC code: MMs00967945

Type: Neutral
Formula: C₂₁H₂₆N₂OS

SMILES:

S(CC(=O)NC1CCCCC1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H26N2OS/c24-20(22-15-8-2-1-3-9-15)14-25-21-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)21/h4,6,10,12,15H,1-3,5,7-9,11,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0213 kcal/mol

Physical Properties
Molecular Weight: 354.518 g/mol	logS: -5.72734	SlogP: 4.65454	Reactive groups: 0

Topological Properties
Globularity: 0.041616	Sterimol/B1: 2.42734	Sterimol/B2: 3.20491	Sterimol/B3: 3.91239
Sterimol/B4: 9.67352	Sterimol/L: 16.949

Surface and Volume Properties
Accessible surface: 629.878	Positive charged surface: 436.322	Negative charged surface: 189.436	Volume: 353
Hydrophobic surface: 552.389	Hydrophilic surface: 77.489

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.