MMsINC Database Search


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MMsINC code: MMs01288391

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCO)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O4S/c1-15-8-10-17(11-9-15)25(23,24)20(16-6-3-2-4-7-16)14-18(22)19-12-5-13-21/h8-11,16,21H,2-7,12-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1385 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.4153	SlogP: 1.81702	Reactive groups: 0

Topological Properties
Globularity: 0.0753795	Sterimol/B1: 2.72238	Sterimol/B2: 2.81283	Sterimol/B3: 5.41848
Sterimol/B4: 9.13847	Sterimol/L: 18.3314

Surface and Volume Properties
Accessible surface: 637.256	Positive charged surface: 437.271	Negative charged surface: 199.985	Volume: 348.375
Hydrophobic surface: 500.22	Hydrophilic surface: 137.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.