MMsINC Database Search


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MMsINC code: MMs02933081

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCC)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-3-13-19-18(21)14-20(16-7-5-4-6-8-16)24(22,23)17-11-9-15(2)10-12-17/h9-12,16H,3-8,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9824 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.94505	SlogP: 2.84462	Reactive groups: 0

Topological Properties
Globularity: 0.230958	Sterimol/B1: 2.39038	Sterimol/B2: 3.59308	Sterimol/B3: 6.02545
Sterimol/B4: 10.7029	Sterimol/L: 13.3854

Surface and Volume Properties
Accessible surface: 603.29	Positive charged surface: 417.464	Negative charged surface: 185.826	Volume: 346.25
Hydrophobic surface: 500.516	Hydrophilic surface: 102.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.