MMsINC Database Search


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

MMsINC code: MMs02760634

Type: Neutral
Formula: C₁₅H₁₂ClFN₂OS

SMILES:

Clc1cccc(F)c1CN1C(SCC1=O)c1cccnc1

InChI:

InChI=1/C15H12ClFN2OS/c16-12-4-1-5-13(17)11(12)8-19-14(20)9-21-15(19)10-3-2-6-18-7-10/h1-7,15H,8-9H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2164 kcal/mol

Physical Properties
Molecular Weight: 322.791 g/mol	logS: -3.9855	SlogP: 4.0102	Reactive groups: 0

Topological Properties
Globularity: 0.168348	Sterimol/B1: 2.90498	Sterimol/B2: 3.35401	Sterimol/B3: 3.88288
Sterimol/B4: 7.65865	Sterimol/L: 12.9486

Surface and Volume Properties
Accessible surface: 477.634	Positive charged surface: 267.874	Negative charged surface: 209.76	Volume: 273.75
Hydrophobic surface: 389.227	Hydrophilic surface: 88.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.