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MMsINC code: MMs01529464

Type: Ionized
Formula: C₁₅H₁₁ClFN₂O₅S-

SMILES:

Clc1cc(F)c(S(=O)(=O)Nc2ccc(cc2)C(=O)NCC(=O)[O-])cc1

InChI:

InChI=1/C15H12ClFN2O5S/c16-10-3-6-13(12(17)7-10)25(23,24)19-11-4-1-9(2-5-11)15(22)18-8-14(20)21/h1-7,19H,8H2,(H,18,22)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9228 kcal/mol

Physical Properties
Molecular Weight: 385.779 g/mol	logS: -4.47841	SlogP: 0.7596	Reactive groups: 0

Topological Properties
Globularity: 0.16105	Sterimol/B1: 2.53638	Sterimol/B2: 2.97779	Sterimol/B3: 6.16307
Sterimol/B4: 7.43439	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 568.363	Positive charged surface: 230.575	Negative charged surface: 337.788	Volume: 302.875
Hydrophobic surface: 351.575	Hydrophilic surface: 216.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01529463
ENAMINE-ZINC03888444