MMsINC Database Search


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MMsINC code: MMs00570902

Type: Ionized
Formula: C₂₀H₂₄NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C20H25NO4S/c1-20(2,3)17-11-9-16(10-12-17)18(13-19(22)23)21-26(24,25)14-15-7-5-4-6-8-15/h4-12,18,21H,13-14H2,1-3H3,(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6679 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -5.09259	SlogP: 2.6467	Reactive groups: 0

Topological Properties
Globularity: 0.158069	Sterimol/B1: 3.15117	Sterimol/B2: 3.95498	Sterimol/B3: 4.42721
Sterimol/B4: 8.40921	Sterimol/L: 14.8687

Surface and Volume Properties
Accessible surface: 625.231	Positive charged surface: 347.415	Negative charged surface: 277.816	Volume: 360.625
Hydrophobic surface: 421.566	Hydrophilic surface: 203.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00570901
CHEMBLOCK-ZINC04698454