MMsINC Database Search


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MMsINC code: MMs02523750

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(CCCC)CC

InChI:

InChI=1/C16H26N2O3S/c1-3-5-6-14(4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)(H2,17,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3415 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -4.29087	SlogP: 2.20907	Reactive groups: 0

Topological Properties
Globularity: 0.0356104	Sterimol/B1: 2.79021	Sterimol/B2: 3.47317	Sterimol/B3: 3.59578
Sterimol/B4: 5.89249	Sterimol/L: 20.7675

Surface and Volume Properties
Accessible surface: 620.692	Positive charged surface: 398.9	Negative charged surface: 221.792	Volume: 319.25
Hydrophobic surface: 412.084	Hydrophilic surface: 208.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02523751
NIH-ZINC02191071