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MMsINC code: MMs02612121

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CCC(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H24N2O4S/c1-23(20,21)15-5-2-14(3-6-15)4-7-16(19)17-8-9-18-10-12-22-13-11-18/h2-3,5-6H,4,7-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3921 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -1.80446	SlogP: 0.47107	Reactive groups: 0

Topological Properties
Globularity: 0.0295009	Sterimol/B1: 3.29752	Sterimol/B2: 3.60458	Sterimol/B3: 4.16601
Sterimol/B4: 4.22986	Sterimol/L: 21.0273

Surface and Volume Properties
Accessible surface: 613.46	Positive charged surface: 431.166	Negative charged surface: 182.294	Volume: 320.875
Hydrophobic surface: 483.029	Hydrophilic surface: 130.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02612122
PEAKDALE-ZINC01501185