MMsINC Database Search


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

MMsINC code: MMs03842060

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S

SMILES:

Clc1ccccc1C(=O)n1c2c(nc1SC)cc1OCCOc1c2

InChI:

InChI=1/C17H13ClN2O3S/c1-24-17-19-12-8-14-15(23-7-6-22-14)9-13(12)20(17)16(21)10-4-2-3-5-11(10)18/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0178 kcal/mol

Physical Properties
Molecular Weight: 360.821 g/mol	logS: -6.46083	SlogP: 3.8713	Reactive groups: 0

Topological Properties
Globularity: 0.122114	Sterimol/B1: 2.16674	Sterimol/B2: 4.15764	Sterimol/B3: 4.91289
Sterimol/B4: 9.52902	Sterimol/L: 13.9592

Surface and Volume Properties
Accessible surface: 568.788	Positive charged surface: 308.993	Negative charged surface: 259.796	Volume: 308.875
Hydrophobic surface: 474.284	Hydrophilic surface: 94.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.