MMsINC Database Search


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MMsINC code: MMs00681978

Type: Ionized
Formula: C₁₉H₁₂ClN₂O₄S₂-

SMILES:

Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2ccc(cc2)C(=O)[O-])C/1=O

InChI:

InChI=1/C19H13ClN2O4S2/c20-14-4-2-1-3-12(14)9-15-17(24)22(19(27)28-15)10-16(23)21-13-7-5-11(6-8-13)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)=59.8321 kcal/mol

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

Topological Properties
Globularity: 0.0257457	Sterimol/B1: 3.89161	Sterimol/B2: 3.96057	Sterimol/B3: 5.0617
Sterimol/B4: 5.12621	Sterimol/L: 20.7513

Surface and Volume Properties
Accessible surface: 667.185	Positive charged surface: 262.656	Negative charged surface: 404.528	Volume: 361
Hydrophobic surface: 400.72	Hydrophilic surface: 266.465

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

search links for this molecule:

Parent related molecule:

MMs00681977
CHEMBRIDGE-ZINC01180510