MMsINC Database Search


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MMsINC code: MMs03179901

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1647 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.13817	SlogP: 2.1563	Reactive groups: 0

Topological Properties
Globularity: 0.049998	Sterimol/B1: 2.56921	Sterimol/B2: 2.8779	Sterimol/B3: 5.17349
Sterimol/B4: 8.37606	Sterimol/L: 18.9302

Surface and Volume Properties
Accessible surface: 643.612	Positive charged surface: 436.979	Negative charged surface: 206.633	Volume: 336.75
Hydrophobic surface: 493.373	Hydrophilic surface: 150.239

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.