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CHEMDIV-ZINC04043699

MMsINC code: MMs00924120

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C19H20N2O4S/c1-26-12-11-16(19(24)25)21-18(23)14-9-5-6-10-15(14)20-17(22)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.95094	SlogP: 1.5403	Reactive groups: 0

Topological Properties
Globularity: 0.220033	Sterimol/B1: 2.11444	Sterimol/B2: 2.2636	Sterimol/B3: 8.34768
Sterimol/B4: 10.2331	Sterimol/L: 14.2061

Surface and Volume Properties
Accessible surface: 640.582	Positive charged surface: 329.891	Negative charged surface: 310.691	Volume: 345.125
Hydrophobic surface: 467.993	Hydrophilic surface: 172.589

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:

MMs00924119
CHEMDIV-ZINC04043699