MMsINC Database Search


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MMsINC code: MMs00436277

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1001 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.81188	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.11792	Sterimol/B1: 2.24113	Sterimol/B2: 3.85539	Sterimol/B3: 4.36845
Sterimol/B4: 9.15411	Sterimol/L: 16.1775

Surface and Volume Properties
Accessible surface: 618.026	Positive charged surface: 414.491	Negative charged surface: 203.535	Volume: 338.875
Hydrophobic surface: 456.348	Hydrophilic surface: 161.678

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.