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MMsINC code: MMs03210284

Type: Ionized
Formula: C₁₆H₂₂NO₃S-

SMILES:

SCC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C16H23NO3S/c1-11(2)8-14(16(19)20)17-15(18)13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4625 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -4.15313	SlogP: 1.05587	Reactive groups: 1

Topological Properties
Globularity: 0.183591	Sterimol/B1: 2.12663	Sterimol/B2: 3.83004	Sterimol/B3: 4.85587
Sterimol/B4: 8.39697	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 566.535	Positive charged surface: 316.049	Negative charged surface: 250.487	Volume: 308.5
Hydrophobic surface: 376.316	Hydrophilic surface: 190.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03210283
PUBCHEM-ZINC05138295