MMsINC Database Search


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MMsINC code: MMs00289168

Type: Ionized
Formula: C₁₅H₂₂NO₄S-

SMILES:

S(CCC(NC(=O)c1cc(oc1C)CC(C)C)C(=O)[O-])C

InChI:

InChI=1/C15H23NO4S/c1-9(2)7-11-8-12(10(3)20-11)14(17)16-13(15(18)19)5-6-21-4/h8-9,13H,5-7H2,1-4H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7343 kcal/mol

Physical Properties
Molecular Weight: 312.41 g/mol	logS: -4.43859	SlogP: 1.38789	Reactive groups: 0

Topological Properties
Globularity: 0.0703587	Sterimol/B1: 2.2655	Sterimol/B2: 2.52553	Sterimol/B3: 5.05271
Sterimol/B4: 8.72688	Sterimol/L: 16.6361

Surface and Volume Properties
Accessible surface: 594.018	Positive charged surface: 356.365	Negative charged surface: 237.653	Volume: 303.5
Hydrophobic surface: 404.33	Hydrophilic surface: 189.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00289167
ASINEX-ZINC03618876