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CHEMBRIDGE-ZINC02814083

MMsINC code: MMs00717702

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S=C1NC(=O)/C(=C/c2ccc(OC(C(=O)[O-])C)cc2)/C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O5S/c1-12-3-7-15(8-4-12)23-19(25)17(18(24)22-21(23)29)11-14-5-9-16(10-6-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,29)/p-1/b17-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.899 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -6.89005	SlogP: 1.34352	Reactive groups: 0

Topological Properties
Globularity: 0.0371672	Sterimol/B1: 2.57643	Sterimol/B2: 2.98933	Sterimol/B3: 4.36659
Sterimol/B4: 6.59173	Sterimol/L: 20.4933

Surface and Volume Properties
Accessible surface: 674.249	Positive charged surface: 345.915	Negative charged surface: 328.334	Volume: 369.625
Hydrophobic surface: 412.383	Hydrophilic surface: 261.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00717701
CHEMBRIDGE-ZINC02814083