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MMsINC code: MMs02003705

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(S(=O)(=O)N2Cc3c(nc4c(cccc4)c3C(=O)[O-])CC2)cc1

InChI:

InChI=1/C19H15ClN2O4S/c20-12-5-7-13(8-6-12)27(25,26)22-10-9-17-15(11-22)18(19(23)24)14-3-1-2-4-16(14)21-17/h1-8H,9-11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.852 kcal/mol

Physical Properties
Molecular Weight: 401.85 g/mol	logS: -4.95581	SlogP: 2.26507	Reactive groups: 0

Topological Properties
Globularity: 0.103754	Sterimol/B1: 3.52821	Sterimol/B2: 4.36463	Sterimol/B3: 5.31277
Sterimol/B4: 5.81238	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 578.963	Positive charged surface: 245.292	Negative charged surface: 328.492	Volume: 336.75
Hydrophobic surface: 431.203	Hydrophilic surface: 147.76

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

search links for this molecule:

Parent related molecule:

MMs02003704
IFLAB-ZINC02922971