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MMsINC code: MMs00332321

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)N1CCCCC1

InChI:

InChI=1/C17H26N2O3S/c1-2-12-18-23(21,22)16-9-6-15(7-10-16)8-11-17(20)19-13-4-3-5-14-19/h6-7,9-10,18H,2-5,8,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.75458 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.48952	SlogP: 2.31997	Reactive groups: 0

Topological Properties
Globularity: 0.0378454	Sterimol/B1: 2.22944	Sterimol/B2: 3.38548	Sterimol/B3: 3.85069
Sterimol/B4: 6.90622	Sterimol/L: 19.2482

Surface and Volume Properties
Accessible surface: 622.451	Positive charged surface: 424.118	Negative charged surface: 198.334	Volume: 329.375
Hydrophobic surface: 486.252	Hydrophilic surface: 136.199

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.