MMsINC Database Search


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

MMsINC code: MMs03649875

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1cc(ccc1)C1SCC(=O)N1Cc1cccnc1

InChI:

InChI=1/C15H13ClN2OS/c16-13-5-1-4-12(7-13)15-18(14(19)10-20-15)9-11-3-2-6-17-8-11/h1-8,15H,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4086 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -3.69052	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.195271	Sterimol/B1: 2.96286	Sterimol/B2: 2.99646	Sterimol/B3: 5.88847
Sterimol/B4: 7.1737	Sterimol/L: 13.1046

Surface and Volume Properties
Accessible surface: 497.598	Positive charged surface: 265.599	Negative charged surface: 232	Volume: 272.75
Hydrophobic surface: 407.474	Hydrophilic surface: 90.124

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.