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MMsINC code: MMs01670879

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CC(=O)Nc2c1cccc2)C(O)=O

InChI:

InChI=1/C15H11ClN2O5S/c16-10-6-5-9(15(20)21)7-13(10)24(22,23)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9427 kcal/mol

Physical Properties
Molecular Weight: 366.781 g/mol	logS: -4.17692	SlogP: 2.1856	Reactive groups: 0

Topological Properties
Globularity: 0.215109	Sterimol/B1: 2.43017	Sterimol/B2: 3.00689	Sterimol/B3: 5.19582
Sterimol/B4: 8.20475	Sterimol/L: 12.2062

Surface and Volume Properties
Accessible surface: 514.351	Positive charged surface: 246.57	Negative charged surface: 267.781	Volume: 287.625
Hydrophobic surface: 299.661	Hydrophilic surface: 214.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01670880
ENAMINE-ZINC06550015