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CHEMBRIDGE-ZINC03000193

MMsINC code: MMs00749246

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-11-26-16-9-7-14(8-10-16)18(23)22-20(27)21-17-12-15(19(24)25)6-5-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.30326	SlogP: 2.66422	Reactive groups: 0

Topological Properties
Globularity: 0.032037	Sterimol/B1: 3.23198	Sterimol/B2: 3.71587	Sterimol/B3: 4.65083
Sterimol/B4: 6.84216	Sterimol/L: 21.61

Surface and Volume Properties
Accessible surface: 700.955	Positive charged surface: 386.438	Negative charged surface: 314.517	Volume: 367.25
Hydrophobic surface: 472.477	Hydrophilic surface: 228.478

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

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:

MMs00749245
CHEMBRIDGE-ZINC03000193