MMsINC Database Search


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

MMsINC code: MMs01543621

Type: Neutral
Formula: C₁₆H₁₃ClFN₃S

SMILES:

Clc1cccc(F)c1CSc1nncn1-c1ccccc1C

InChI:

InChI=1/C16H13ClFN3S/c1-11-5-2-3-8-15(11)21-10-19-20-16(21)22-9-12-13(17)6-4-7-14(12)18/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1787 kcal/mol

Physical Properties
Molecular Weight: 333.818 g/mol	logS: -6.28203	SlogP: 4.92692	Reactive groups: 0

Topological Properties
Globularity: 0.156359	Sterimol/B1: 2.72442	Sterimol/B2: 3.68297	Sterimol/B3: 5.91463
Sterimol/B4: 6.04695	Sterimol/L: 14.1148

Surface and Volume Properties
Accessible surface: 537.807	Positive charged surface: 256.792	Negative charged surface: 281.014	Volume: 294.625
Hydrophobic surface: 472.139	Hydrophilic surface: 65.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.