MMsINC Database Search


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MMsINC code: MMs02025115

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C18H24N2O3S/c1-3-12-20(13-4-2)24(22,23)17-10-8-16(9-11-17)18(21)19-14-6-5-7-15-19/h3-4,8-11H,1-2,5-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.333 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.08519	SlogP: 2.6754	Reactive groups: 0

Topological Properties
Globularity: 0.0950226	Sterimol/B1: 2.097	Sterimol/B2: 3.88359	Sterimol/B3: 3.96344
Sterimol/B4: 7.6659	Sterimol/L: 16.9095

Surface and Volume Properties
Accessible surface: 581.092	Positive charged surface: 363.878	Negative charged surface: 217.214	Volume: 339.375
Hydrophobic surface: 408.63	Hydrophilic surface: 172.462

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.