MMsINC Database Search


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MMsINC code: MMs01444867

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S(CC(=O)NCCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O2S/c1-3-4-5-10-16-15(19)11-20-14-8-6-13(7-9-14)17-12(2)18/h6-9H,3-5,10-11H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3006 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -4.34772	SlogP: 3.0435	Reactive groups: 0

Topological Properties
Globularity: 0.00949388	Sterimol/B1: 2.56073	Sterimol/B2: 2.71048	Sterimol/B3: 3.04604
Sterimol/B4: 4.85302	Sterimol/L: 21.787

Surface and Volume Properties
Accessible surface: 598.852	Positive charged surface: 399.342	Negative charged surface: 199.51	Volume: 296.125
Hydrophobic surface: 441.423	Hydrophilic surface: 157.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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.