MMsINC Database Search


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

MMsINC code: MMs02590259

Type: Neutral
Formula: C₁₅H₁₂ClN₅S

SMILES:

Clc1ccc(cc1)CSc1nncn1\N=C\c1ccncc1

InChI:

InChI=1/C15H12ClN5S/c16-14-3-1-13(2-4-14)10-22-15-20-18-11-21(15)19-9-12-5-7-17-8-6-12/h1-9,11H,10H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0861 kcal/mol

Physical Properties
Molecular Weight: 329.815 g/mol	logS: -4.75172	SlogP: 3.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0396605	Sterimol/B1: 2.42015	Sterimol/B2: 4.81869	Sterimol/B3: 5.04158
Sterimol/B4: 5.86849	Sterimol/L: 18.213

Surface and Volume Properties
Accessible surface: 575.053	Positive charged surface: 317.919	Negative charged surface: 257.134	Volume: 294.875
Hydrophobic surface: 451.692	Hydrophilic surface: 123.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.