MMsINC Database Search


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

MMsINC code: MMs02137276

Type: Neutral
Formula: C₁₄H₉ClFN₃S₂

SMILES:

Clc1cccc(F)c1CSc1sc(nn1)-c1ccncc1

InChI:

InChI=1/C14H9ClFN3S2/c15-11-2-1-3-12(16)10(11)8-20-14-19-18-13(21-14)9-4-6-17-7-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1061 kcal/mol

Physical Properties
Molecular Weight: 337.83 g/mol	logS: -6.56918	SlogP: 4.9513	Reactive groups: 0

Topological Properties
Globularity: 0.0432609	Sterimol/B1: 3.47222	Sterimol/B2: 3.82252	Sterimol/B3: 3.89215
Sterimol/B4: 4.69784	Sterimol/L: 17.7927

Surface and Volume Properties
Accessible surface: 537.352	Positive charged surface: 250.632	Negative charged surface: 286.72	Volume: 277.5
Hydrophobic surface: 437.934	Hydrophilic surface: 99.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.