MMsINC Database Search


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

MMsINC code: MMs00234412

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)ccc1

InChI:

InChI=1/C18H14ClN3O2S/c19-9-3-1-4-10(7-9)21-17(24)16-15(20)12-8-11-13(22-18(12)25-16)5-2-6-14(11)23/h1,3-4,7-8H,2,5-6,20H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0471 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -5.69514	SlogP: 4.30317	Reactive groups: 0

Topological Properties
Globularity: 0.0128326	Sterimol/B1: 2.40121	Sterimol/B2: 2.75902	Sterimol/B3: 3.46318
Sterimol/B4: 5.75084	Sterimol/L: 18.5168

Surface and Volume Properties
Accessible surface: 578.542	Positive charged surface: 293.431	Negative charged surface: 279.994	Volume: 315.75
Hydrophobic surface: 441.393	Hydrophilic surface: 137.149

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.