MMsINC Database Search


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MMsINC code: MMs01508430

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NCCC(C)C

InChI:

InChI=1/C17H26N2O4S/c1-13(2)6-7-18-17(20)15-5-4-14(3)16(12-15)24(21,22)19-8-10-23-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3461 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.45594	SlogP: 1.79182	Reactive groups: 0

Topological Properties
Globularity: 0.0394917	Sterimol/B1: 2.55417	Sterimol/B2: 3.8246	Sterimol/B3: 3.88827
Sterimol/B4: 6.97632	Sterimol/L: 19.1229

Surface and Volume Properties
Accessible surface: 610.26	Positive charged surface: 414.227	Negative charged surface: 196.034	Volume: 336.75
Hydrophobic surface: 461.719	Hydrophilic surface: 148.541

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.