MMsINC Database Search


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MMsINC code: MMs00492873

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S(CC(=O)NC1CCCC1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C15H20N2O2S/c18-14(16-12-6-2-1-3-7-12)10-20-11-15(19)17-13-8-4-5-9-13/h1-3,6-7,13H,4-5,8-11H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1285 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.70734	SlogP: 2.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0272166	Sterimol/B1: 3.15531	Sterimol/B2: 3.30633	Sterimol/B3: 3.5522
Sterimol/B4: 4.47695	Sterimol/L: 19.5547

Surface and Volume Properties
Accessible surface: 570.158	Positive charged surface: 378.705	Negative charged surface: 191.453	Volume: 284.875
Hydrophobic surface: 455.974	Hydrophilic surface: 114.184

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.