MMsINC Database Search


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MMsINC code: MMs01305077

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N(C)C1CCCCC1

InChI:

InChI=1/C18H26N2O3S/c1-19(16-9-3-2-4-10-16)18(21)15-8-7-11-17(14-15)24(22,23)20-12-5-6-13-20/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0748 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.3621	SlogP: 2.8758	Reactive groups: 0

Topological Properties
Globularity: 0.0696888	Sterimol/B1: 3.24233	Sterimol/B2: 3.95619	Sterimol/B3: 4.32351
Sterimol/B4: 6.22812	Sterimol/L: 17.1642

Surface and Volume Properties
Accessible surface: 591.531	Positive charged surface: 413.618	Negative charged surface: 177.913	Volume: 335.25
Hydrophobic surface: 502.924	Hydrophilic surface: 88.607

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.