MMsINC Database Search


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MMsINC code: MMs02533579

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C16H23NO4S/c1-16(2,3)12-4-6-14(7-5-12)21-10-15(18)17-13-8-9-22(19,20)11-13/h4-7,13H,8-11H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3106 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -4.08919	SlogP: 1.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0377476	Sterimol/B1: 2.28274	Sterimol/B2: 3.88112	Sterimol/B3: 4.10704
Sterimol/B4: 5.11438	Sterimol/L: 18.2826

Surface and Volume Properties
Accessible surface: 586.781	Positive charged surface: 355.648	Negative charged surface: 231.133	Volume: 308
Hydrophobic surface: 404.535	Hydrophilic surface: 182.246

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.