MMsINC Database Search


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MMsINC code: MMs00783198

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cc(cc1C)C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C18H20N2O2S/c1-13-11-15(12-23-13)17(21)19-16-7-5-14(6-8-16)18(22)20-9-3-2-4-10-20/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5582 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.1163	SlogP: 3.93492	Reactive groups: 0

Topological Properties
Globularity: 0.050481	Sterimol/B1: 2.68797	Sterimol/B2: 3.72665	Sterimol/B3: 4.08475
Sterimol/B4: 4.26256	Sterimol/L: 19.003

Surface and Volume Properties
Accessible surface: 579.1	Positive charged surface: 341.538	Negative charged surface: 237.562	Volume: 312.625
Hydrophobic surface: 508.782	Hydrophilic surface: 70.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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.