MMsINC Database Search


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MMsINC code: MMs00698013

Type: Ionized
Formula: C₁₉H₁₂ClN₂O₅S-

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)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0949 kcal/mol

Physical Properties
Molecular Weight: 415.833 g/mol	logS: -5.94524	SlogP: 2.3785	Reactive groups: 0

Topological Properties
Globularity: 0.0253936	Sterimol/B1: 3.29412	Sterimol/B2: 3.38999	Sterimol/B3: 4.6948
Sterimol/B4: 5.80495	Sterimol/L: 21.7203

Surface and Volume Properties
Accessible surface: 646.77	Positive charged surface: 265.465	Negative charged surface: 381.305	Volume: 348
Hydrophobic surface: 402.943	Hydrophilic surface: 243.827

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:

MMs00698012
CHEMBRIDGE-ZINC01796541