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MMsINC code: MMs00683650

Type: Ionized
Formula: C₁₉H₁₂ClN₂O₄S₂-

SMILES:

Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2cc(ccc2)C(=O)[O-])C/1=O

InChI:

InChI=1/C19H13ClN2O4S2/c20-14-7-2-1-4-11(14)9-15-17(24)22(19(27)28-15)10-16(23)21-13-6-3-5-12(8-13)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8138 kcal/mol

Physical Properties
Molecular Weight: 431.9 g/mol	logS: -7.19852	SlogP: 2.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0377559	Sterimol/B1: 3.33599	Sterimol/B2: 4.53332	Sterimol/B3: 5.61307
Sterimol/B4: 5.82673	Sterimol/L: 18.5206

Surface and Volume Properties
Accessible surface: 657.866	Positive charged surface: 260.64	Negative charged surface: 397.225	Volume: 362.5
Hydrophobic surface: 394.984	Hydrophilic surface: 262.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00683649
CHEMBRIDGE-ZINC01186505