MMsINC Database Search


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MMsINC code: MMs02939106

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(CCC(=O)Nc1ccccc1C(=O)NCCOC)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-24-13-12-20-19(23)16-9-5-6-10-17(16)21-18(22)11-14-25-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9807 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.5734	SlogP: 3.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0208009	Sterimol/B1: 3.08291	Sterimol/B2: 3.2568	Sterimol/B3: 3.63144
Sterimol/B4: 7.42491	Sterimol/L: 21.3222

Surface and Volume Properties
Accessible surface: 671.571	Positive charged surface: 435.684	Negative charged surface: 235.887	Volume: 346.5
Hydrophobic surface: 566.347	Hydrophilic surface: 105.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.