MMsINC Database Search


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MMsINC code: MMs00323789

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCCCCCC(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7329 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.00474	SlogP: 2.84622	Reactive groups: 0

Topological Properties
Globularity: 0.0375671	Sterimol/B1: 2.25679	Sterimol/B2: 2.99887	Sterimol/B3: 4.2919
Sterimol/B4: 8.17623	Sterimol/L: 19.2785

Surface and Volume Properties
Accessible surface: 657.852	Positive charged surface: 452.073	Negative charged surface: 205.778	Volume: 346.25
Hydrophobic surface: 544.49	Hydrophilic surface: 113.362

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.