MMsINC Database Search


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MMsINC code: MMs00168174

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-13(2)18-17(20)14-9-11-19(12-10-14)24(21,22)16-7-5-15(23-3)6-8-16/h5-8,13-14H,4,9-12H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3383 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.68644	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.108102	Sterimol/B1: 3.64826	Sterimol/B2: 4.49499	Sterimol/B3: 5.22761
Sterimol/B4: 5.66482	Sterimol/L: 16.4329

Surface and Volume Properties
Accessible surface: 608.007	Positive charged surface: 419.823	Negative charged surface: 188.185	Volume: 335.75
Hydrophobic surface: 470.592	Hydrophilic surface: 137.415

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.