MMsINC Database Search


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

MMsINC code: MMs02517804

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1nc2SC(=Cn2c1\C=C\1/c2cc(OC)ccc2NC/1=O)C

InChI:

InChI=1/C16H12ClN3O2S/c1-8-7-20-13(14(17)19-16(20)23-8)6-11-10-5-9(22-2)3-4-12(10)18-15(11)21/h3-7H,1-2H3,(H,18,21)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.755 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -5.26151	SlogP: 3.9618	Reactive groups: 0

Topological Properties
Globularity: 0.367713	Sterimol/B1: 2.12038	Sterimol/B2: 2.45514	Sterimol/B3: 7.45784
Sterimol/B4: 9.26688	Sterimol/L: 10.8131

Surface and Volume Properties
Accessible surface: 534.178	Positive charged surface: 275.273	Negative charged surface: 258.905	Volume: 296
Hydrophobic surface: 410.743	Hydrophilic surface: 123.435

Pharmacophoric Properties
Hydrogen bond donors: 1	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.