MMsINC Database Search


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MMsINC code: MMs00793250

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H20N2O2S/c21-17(19-14-5-2-1-3-6-14)13-8-10-15(11-9-13)20-18(22)16-7-4-12-23-16/h4,7-12,14H,1-3,5-6H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5777 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.77881	SlogP: 4.0629	Reactive groups: 0

Topological Properties
Globularity: 0.022346	Sterimol/B1: 2.86653	Sterimol/B2: 3.23879	Sterimol/B3: 3.40728
Sterimol/B4: 4.11532	Sterimol/L: 20.1245

Surface and Volume Properties
Accessible surface: 588.4	Positive charged surface: 342.204	Negative charged surface: 246.196	Volume: 316
Hydrophobic surface: 510.081	Hydrophilic surface: 78.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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.