MMsINC Database Search


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MMsINC code: MMs00097366

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)N1CCCC1C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H20N2O2S/c1-12-7-8-14(13(2)11-12)19-17(21)15-5-3-9-20(15)18(22)16-6-4-10-23-16/h4,6-8,10-11,15H,3,5,9H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.878 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.41489	SlogP: 3.60824	Reactive groups: 0

Topological Properties
Globularity: 0.0885319	Sterimol/B1: 2.96463	Sterimol/B2: 3.67708	Sterimol/B3: 5.02082
Sterimol/B4: 6.95981	Sterimol/L: 16.7785

Surface and Volume Properties
Accessible surface: 586.357	Positive charged surface: 345.695	Negative charged surface: 240.663	Volume: 316.25
Hydrophobic surface: 542.875	Hydrophilic surface: 43.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.