MMsINC Database Search


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

MMsINC code: MMs01454443

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1ncccc1NC(=O)CSc1cc(C)c(cc1)C

InChI:

InChI=1/C15H15ClN2OS/c1-10-5-6-12(8-11(10)2)20-9-14(19)18-13-4-3-7-17-15(13)16/h3-8H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1954 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -5.13796	SlogP: 4.08264	Reactive groups: 0

Topological Properties
Globularity: 0.0120573	Sterimol/B1: 2.51842	Sterimol/B2: 3.19373	Sterimol/B3: 3.70993
Sterimol/B4: 5.15766	Sterimol/L: 17.6977

Surface and Volume Properties
Accessible surface: 548.06	Positive charged surface: 288.484	Negative charged surface: 259.576	Volume: 281.25
Hydrophobic surface: 451.762	Hydrophilic surface: 96.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.