MMsINC Database Search


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MMsINC code: MMs00135552

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H20N2O2S/c1-13-8-10-20(11-9-13)18(22)14-4-6-15(7-5-14)19-17(21)16-3-2-12-23-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1633 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.47105	SlogP: 3.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0321058	Sterimol/B1: 2.50702	Sterimol/B2: 2.61007	Sterimol/B3: 4.324
Sterimol/B4: 6.0534	Sterimol/L: 19.1388

Surface and Volume Properties
Accessible surface: 577.887	Positive charged surface: 338.436	Negative charged surface: 239.451	Volume: 312.5
Hydrophobic surface: 482.886	Hydrophilic surface: 95.001

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.