MMsINC Database Search


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MMsINC code: MMs00179702

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)C)c1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3734 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.15869	SlogP: 1.88262	Reactive groups: 0

Topological Properties
Globularity: 0.158608	Sterimol/B1: 2.30163	Sterimol/B2: 3.83619	Sterimol/B3: 4.88682
Sterimol/B4: 9.52775	Sterimol/L: 14.8406

Surface and Volume Properties
Accessible surface: 582.056	Positive charged surface: 429.581	Negative charged surface: 152.475	Volume: 337.625
Hydrophobic surface: 491.626	Hydrophilic surface: 90.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.