MMsINC Database Search


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

MMsINC code: MMs02879813

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₅S-

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)[O-])c(cc1)C

InChI:

InChI=1/C17H17ClN2O5S/c1-11-7-8-12(18)9-15(11)20(26(2,24)25)10-16(21)19-14-6-4-3-5-13(14)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6099 kcal/mol

Physical Properties
Molecular Weight: 395.843 g/mol	logS: -4.41948	SlogP: 1.41662	Reactive groups: 0

Topological Properties
Globularity: 0.147788	Sterimol/B1: 2.28363	Sterimol/B2: 3.31762	Sterimol/B3: 6.3156
Sterimol/B4: 7.64457	Sterimol/L: 15.049

Surface and Volume Properties
Accessible surface: 604.765	Positive charged surface: 259.088	Negative charged surface: 345.676	Volume: 335.375
Hydrophobic surface: 448.244	Hydrophilic surface: 156.521

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:

MMs02879812
PUBCHEM-ZINC02170339