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PUBCHEM-ZINC05763388

MMsINC code: MMs03376728

Type: Ionized
Formula: C₂₁H₂₂NO₄S-

SMILES:

S(C(=O)c1ccccc1)CC(C(C)c1ccccc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C21H23NO4S/c1-14(16-9-5-3-6-10-16)18(19(23)22-15(2)20(24)25)13-27-21(26)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,22,23)(H,24,25)/p-1/t14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9823 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.59477	SlogP: 2.2345	Reactive groups: 0

Topological Properties
Globularity: 0.100872	Sterimol/B1: 2.83627	Sterimol/B2: 3.5106	Sterimol/B3: 4.85067
Sterimol/B4: 7.23105	Sterimol/L: 16.6302

Surface and Volume Properties
Accessible surface: 610.251	Positive charged surface: 311.532	Negative charged surface: 298.719	Volume: 370.375
Hydrophobic surface: 435.39	Hydrophilic surface: 174.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03376727
PUBCHEM-ZINC05763388