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MMsINC code: MMs00917062

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cc1

InChI:

InChI=1/C17H15ClN2O4S/c18-12-5-7-13(8-6-12)25(23,24)20-16(17(21)22)9-11-10-19-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3541 kcal/mol

Physical Properties
Molecular Weight: 377.828 g/mol	logS: -4.33271	SlogP: 1.46077	Reactive groups: 0

Topological Properties
Globularity: 0.336601	Sterimol/B1: 2.10056	Sterimol/B2: 2.98398	Sterimol/B3: 5.77875
Sterimol/B4: 7.70239	Sterimol/L: 12.4141

Surface and Volume Properties
Accessible surface: 510.957	Positive charged surface: 229.146	Negative charged surface: 278.74	Volume: 317.75
Hydrophobic surface: 331.333	Hydrophilic surface: 179.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00917061
CHEMDIV-ZINC03886296