MMsINC Database Search


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MMsINC code: MMs00347280

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H26N2O4S/c1-3-9-18-24(21,22)15-7-8-16(14(2)12-15)23-13-17(20)19-10-5-4-6-11-19/h7-8,12,18H,3-6,9-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6454 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.78342	SlogP: 2.07462	Reactive groups: 0

Topological Properties
Globularity: 0.0868566	Sterimol/B1: 2.06529	Sterimol/B2: 3.61823	Sterimol/B3: 6.13055
Sterimol/B4: 7.48726	Sterimol/L: 17.7162

Surface and Volume Properties
Accessible surface: 634.289	Positive charged surface: 435.05	Negative charged surface: 199.239	Volume: 336.25
Hydrophobic surface: 492.499	Hydrophilic surface: 141.79

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.