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MMsINC code: MMs03306489

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(\N=C/2\S\C(=C\c3ccccc3OC)\C(=O)N\2C)cc1C(=O)[O-]

InChI:

InChI=1/C19H15ClN2O4S/c1-22-17(23)16(9-11-5-3-4-6-15(11)26-2)27-19(22)21-12-7-8-14(20)13(10-12)18(24)25/h3-10H,1-2H3,(H,24,25)/p-1/b16-9-,21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9862 kcal/mol

Physical Properties
Molecular Weight: 401.85 g/mol	logS: -5.91782	SlogP: 2.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0691745	Sterimol/B1: 2.84687	Sterimol/B2: 3.85263	Sterimol/B3: 5.24835
Sterimol/B4: 6.20421	Sterimol/L: 17.8083

Surface and Volume Properties
Accessible surface: 634.79	Positive charged surface: 333.249	Negative charged surface: 301.541	Volume: 348
Hydrophobic surface: 462.491	Hydrophilic surface: 172.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03306488
PUBCHEM-ZINC05558021