MMsINC Database Search


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MMsINC code: MMs02943399

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCCC1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-14-12-16(10-11-17(14)24-3)25(22,23)20(2)13-18(21)19-15-8-6-4-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9439 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.66822	SlogP: 2.46312	Reactive groups: 0

Topological Properties
Globularity: 0.201161	Sterimol/B1: 2.34106	Sterimol/B2: 3.88422	Sterimol/B3: 6.36313
Sterimol/B4: 8.50167	Sterimol/L: 13.3456

Surface and Volume Properties
Accessible surface: 607.133	Positive charged surface: 452.198	Negative charged surface: 154.935	Volume: 353.375
Hydrophobic surface: 519.541	Hydrophilic surface: 87.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.