MMsINC Database Search


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MMsINC code: MMs00162764

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H28N2O4S/c1-25-17-7-9-18(10-8-17)26(23,24)21-13-11-15(12-14-21)19(22)20-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5522 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.30139	SlogP: 2.5448	Reactive groups: 0

Topological Properties
Globularity: 0.104838	Sterimol/B1: 2.53941	Sterimol/B2: 3.37917	Sterimol/B3: 4.73999
Sterimol/B4: 9.06034	Sterimol/L: 16.521

Surface and Volume Properties
Accessible surface: 637.729	Positive charged surface: 459.661	Negative charged surface: 178.068	Volume: 357.75
Hydrophobic surface: 539.932	Hydrophilic surface: 97.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.