MMsINC Database Search


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

MMsINC code: MMs00902572

Type: Ionized
Formula: C₁₅H₁₁ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)c2ccc(cc2NC(=O)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H12ClNO5S/c1-9(18)17-13-8-10(15(19)20)2-7-14(13)23(21,22)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0767 kcal/mol

Physical Properties
Molecular Weight: 352.774 g/mol	logS: -4.52302	SlogP: 1.4947	Reactive groups: 0

Topological Properties
Globularity: 0.175255	Sterimol/B1: 1.99178	Sterimol/B2: 4.36057	Sterimol/B3: 4.69912
Sterimol/B4: 9.90743	Sterimol/L: 13.8098

Surface and Volume Properties
Accessible surface: 540.258	Positive charged surface: 202.783	Negative charged surface: 337.475	Volume: 287.625
Hydrophobic surface: 362.991	Hydrophilic surface: 177.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00902571
CHEMDIV-ZINC03018303