MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00172387

Type: Ionized
Formula: C₂₀H₁₄ClN₂O₅S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C20H15ClN2O5S/c21-18-11-10-16(12-17(18)19(24)22-14-4-2-1-3-5-14)29(27,28)23-15-8-6-13(7-9-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.589 kcal/mol

Physical Properties
Molecular Weight: 429.86 g/mol	logS: -5.98085	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.188548	Sterimol/B1: 4.28717	Sterimol/B2: 5.31893	Sterimol/B3: 6.11368
Sterimol/B4: 6.89118	Sterimol/L: 14.3508

Surface and Volume Properties
Accessible surface: 645.699	Positive charged surface: 268.054	Negative charged surface: 377.646	Volume: 363
Hydrophobic surface: 442.652	Hydrophilic surface: 203.047

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

search links for this molecule:

Parent related molecule:

MMs00172386
ASINEX-ZINC00805476