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MMsINC code: MMs00698012

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₅S

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=O)N(CC(=O)Nc2ccc(cc2)C(O)=O)C/1=O

InChI:

InChI=1/C19H13ClN2O5S/c20-13-5-1-11(2-6-13)9-15-17(24)22(19(27)28-15)10-16(23)21-14-7-3-12(4-8-14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3638 kcal/mol

Physical Properties
Molecular Weight: 416.841 g/mol	logS: -5.68479	SlogP: 3.7132	Reactive groups: 0

Topological Properties
Globularity: 0.0409658	Sterimol/B1: 2.9449	Sterimol/B2: 3.60945	Sterimol/B3: 4.78028
Sterimol/B4: 6.22645	Sterimol/L: 20.8365

Surface and Volume Properties
Accessible surface: 639.564	Positive charged surface: 291.23	Negative charged surface: 348.334	Volume: 346
Hydrophobic surface: 396.451	Hydrophilic surface: 243.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00698013
CHEMBRIDGE-ZINC01796541