MMsINC Database Search


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MMsINC code: MMs00343183

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NC(CCC)C)cc1

InChI:

InChI=1/C17H26N2O4S/c1-3-6-14(2)18-17(20)13-23-15-7-9-16(10-8-15)24(21,22)19-11-4-5-12-19/h7-10,14H,3-6,11-13H2,1-2H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8244 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.44518	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0594838	Sterimol/B1: 2.80936	Sterimol/B2: 3.4299	Sterimol/B3: 5.30719
Sterimol/B4: 6.45433	Sterimol/L: 19.2093

Surface and Volume Properties
Accessible surface: 643.37	Positive charged surface: 435.343	Negative charged surface: 208.027	Volume: 339.75
Hydrophobic surface: 494.425	Hydrophilic surface: 148.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.