MMsINC Database Search


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

MMsINC code: MMs02133513

Type: Neutral
Formula: C₁₃H₁₁ClFNS

SMILES:

Clc1cccc(CSc2ccccc2N)c1F

InChI:

InChI=1/C13H11ClFNS/c14-10-5-3-4-9(13(10)15)8-17-12-7-2-1-6-11(12)16/h1-7H,8,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4568 kcal/mol

Physical Properties
Molecular Weight: 267.755 g/mol	logS: -4.92433	SlogP: 4.62	Reactive groups: 0

Topological Properties
Globularity: 0.0864377	Sterimol/B1: 3.42645	Sterimol/B2: 3.74097	Sterimol/B3: 4.61545
Sterimol/B4: 5.18678	Sterimol/L: 14.418

Surface and Volume Properties
Accessible surface: 470.856	Positive charged surface: 221.622	Negative charged surface: 249.234	Volume: 235.75
Hydrophobic surface: 392.46	Hydrophilic surface: 78.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.