MMsINC Database Search


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MMsINC code: MMs01322242

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NC(CC)CO

InChI:

InChI=1/C17H26N2O4S/c1-2-15(13-20)18-17(21)14-8-7-9-16(12-14)24(22,23)19-10-5-3-4-6-11-19/h7-9,12,15,20H,2-6,10-11,13H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4337 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.72693	SlogP: 1.752	Reactive groups: 0

Topological Properties
Globularity: 0.0578393	Sterimol/B1: 2.98226	Sterimol/B2: 4.11664	Sterimol/B3: 5.26986
Sterimol/B4: 5.42741	Sterimol/L: 17.4626

Surface and Volume Properties
Accessible surface: 601.729	Positive charged surface: 407.048	Negative charged surface: 194.681	Volume: 334.875
Hydrophobic surface: 456.43	Hydrophilic surface: 145.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.