MMsINC Database Search


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

MMsINC code: MMs01746948

Type: Neutral
Formula: C₁₄H₁₁ClFN₅S

SMILES:

Clc1cccc(F)c1CSc1nnc(n1N)-c1ccncc1

InChI:

InChI=1/C14H11ClFN5S/c15-11-2-1-3-12(16)10(11)8-22-14-20-19-13(21(14)17)9-4-6-18-7-5-9/h1-7H,8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.215 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.81114	SlogP: 3.4051	Reactive groups: 0

Topological Properties
Globularity: 0.0446784	Sterimol/B1: 3.40407	Sterimol/B2: 3.46205	Sterimol/B3: 4.21269
Sterimol/B4: 4.86728	Sterimol/L: 17.4724

Surface and Volume Properties
Accessible surface: 539.183	Positive charged surface: 280.454	Negative charged surface: 258.729	Volume: 281
Hydrophobic surface: 401.449	Hydrophilic surface: 137.734

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.