MMsINC Database Search


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MMsINC code: MMs01294901

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCCC

InChI:

InChI=1/C18H22N2O3S/c1-2-3-12-19-18(21)16-10-7-11-17(13-16)24(22,23)20-14-15-8-5-4-6-9-15/h4-11,13,20H,2-3,12,14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5036 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.18109	SlogP: 2.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0597621	Sterimol/B1: 3.06113	Sterimol/B2: 3.69046	Sterimol/B3: 4.77671
Sterimol/B4: 6.8829	Sterimol/L: 19.3308

Surface and Volume Properties
Accessible surface: 634.558	Positive charged surface: 377.516	Negative charged surface: 257.042	Volume: 332.875
Hydrophobic surface: 483.81	Hydrophilic surface: 150.748

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.