MMsINC Database Search


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MMsINC code: MMs02024612

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O2S/c1-23-17-9-7-15(8-10-17)19-21-16(13-24-19)11-12-20-18(22)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4636 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.11897	SlogP: 3.79117	Reactive groups: 0

Topological Properties
Globularity: 0.0234316	Sterimol/B1: 2.0133	Sterimol/B2: 2.78663	Sterimol/B3: 3.59909
Sterimol/B4: 8.77567	Sterimol/L: 19.4453

Surface and Volume Properties
Accessible surface: 622.724	Positive charged surface: 372.178	Negative charged surface: 250.546	Volume: 325
Hydrophobic surface: 557.108	Hydrophilic surface: 65.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.