MMsINC Database Search


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

MMsINC code: MMs00675613

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-7-4-10(15(21)22)8-12(13)18-16(24)19-14(20)9-2-5-11(17)6-3-9/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0773 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.83288	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0846905	Sterimol/B1: 2.33523	Sterimol/B2: 4.3705	Sterimol/B3: 4.62495
Sterimol/B4: 9.10938	Sterimol/L: 16.813

Surface and Volume Properties
Accessible surface: 594.879	Positive charged surface: 272.517	Negative charged surface: 322.363	Volume: 312
Hydrophobic surface: 389.09	Hydrophilic surface: 205.789

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:

MMs00675612
CHEMBRIDGE-ZINC01159732