MMsINC Database Search


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MMsINC code: MMs00534576

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1)CC(=O)NCC(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O3S/c21-16(14-7-3-1-4-8-14)11-19-17(22)12-24-13-18(23)20-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.779 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.85067	SlogP: 2.3574	Reactive groups: 0

Topological Properties
Globularity: 0.00683589	Sterimol/B1: 2.59982	Sterimol/B2: 2.84359	Sterimol/B3: 3.37496
Sterimol/B4: 4.60723	Sterimol/L: 22.5836

Surface and Volume Properties
Accessible surface: 636.603	Positive charged surface: 364.003	Negative charged surface: 272.6	Volume: 323.125
Hydrophobic surface: 477.128	Hydrophilic surface: 159.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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.