MMsINC Database Search


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MMsINC code: MMs02060367

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C18H24N2O3S/c1-19(15-7-3-2-4-8-15)24(22,23)16-10-13-6-5-9-20-17(21)12-14(11-16)18(13)20/h10-11,15H,2-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.281 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.43519	SlogP: 2.47504	Reactive groups: 0

Topological Properties
Globularity: 0.101345	Sterimol/B1: 2.43065	Sterimol/B2: 3.22157	Sterimol/B3: 4.93636
Sterimol/B4: 7.11585	Sterimol/L: 15.2118

Surface and Volume Properties
Accessible surface: 564.542	Positive charged surface: 406.086	Negative charged surface: 158.456	Volume: 325.625
Hydrophobic surface: 462.087	Hydrophilic surface: 102.455

Pharmacophoric Properties
Hydrogen bond donors: 0	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.