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CHEMBRIDGE-ZINC04976589

MMsINC code: MMs00816426

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C16H20N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,10,13H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/b14-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.73225	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.159633	Sterimol/B1: 2.23322	Sterimol/B2: 3.20784	Sterimol/B3: 6.76166
Sterimol/B4: 7.36843	Sterimol/L: 15.9882

Surface and Volume Properties
Accessible surface: 598.606	Positive charged surface: 322.971	Negative charged surface: 275.635	Volume: 315.25
Hydrophobic surface: 425.803	Hydrophilic surface: 172.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00816425
CHEMBRIDGE-ZINC04976589