MMsINC Database Search


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

MMsINC code: MMs00773641

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H12ClN3O4S/c1-23-13-8-9(19(21)22)6-7-12(13)17-15(24)18-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3,(H2,17,18,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.458 kcal/mol

Physical Properties
Molecular Weight: 365.797 g/mol	logS: -6.39326	SlogP: 3.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0254938	Sterimol/B1: 2.49531	Sterimol/B2: 2.94322	Sterimol/B3: 3.47397
Sterimol/B4: 7.44396	Sterimol/L: 17.8455

Surface and Volume Properties
Accessible surface: 567.234	Positive charged surface: 273.023	Negative charged surface: 294.211	Volume: 299.5
Hydrophobic surface: 386.091	Hydrophilic surface: 181.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.