MMsINC Database Search


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

MMsINC code: MMs01014757

Type: Ionized
Formula: C₁₇H₁₃ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)c2c3c(n(CC)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C17H14ClNO4S/c1-2-19-14-6-4-3-5-13(14)16(15(19)17(20)21)24(22,23)12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3717 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.97761	SlogP: 2.7773	Reactive groups: 0

Topological Properties
Globularity: 0.130575	Sterimol/B1: 2.8833	Sterimol/B2: 4.26585	Sterimol/B3: 4.526
Sterimol/B4: 8.12184	Sterimol/L: 14.1403

Surface and Volume Properties
Accessible surface: 540.832	Positive charged surface: 230.496	Negative charged surface: 307.018	Volume: 307.75
Hydrophobic surface: 412.196	Hydrophilic surface: 128.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01014756
CHEMDIV-ZINC06751688