MMsINC Database Search


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

MMsINC code: MMs03487818

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₄S-

SMILES:

Clc1ccc(NC(=O)CSc2[nH]c3cc(OC)ccc3n2)cc1C(=O)[O-]

InChI:

InChI=1/C17H14ClN3O4S/c1-25-10-3-5-13-14(7-10)21-17(20-13)26-8-15(22)19-9-2-4-12(18)11(6-9)16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5285 kcal/mol

Physical Properties
Molecular Weight: 390.827 g/mol	logS: -6.43867	SlogP: 2.3192	Reactive groups: 0

Topological Properties
Globularity: 0.0313685	Sterimol/B1: 3.70908	Sterimol/B2: 4.02686	Sterimol/B3: 4.2032
Sterimol/B4: 4.57861	Sterimol/L: 21.7114

Surface and Volume Properties
Accessible surface: 636.912	Positive charged surface: 322.25	Negative charged surface: 314.662	Volume: 329.125
Hydrophobic surface: 412.185	Hydrophilic surface: 224.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03487817
PUBCHEM-ZINC06009412