MMsINC Database Search


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

MMsINC code: MMs03965798

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CSc2ncccn2)c(OC)cc1

InChI:

InChI=1/C19H16ClN3O2S/c1-25-17-8-7-15(20)11-16(17)23-18(24)14-5-3-13(4-6-14)12-26-19-21-9-2-10-22-19/h2-11H,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9951 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.43344	SlogP: 4.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0185732	Sterimol/B1: 2.44124	Sterimol/B2: 3.16907	Sterimol/B3: 3.54692
Sterimol/B4: 8.57205	Sterimol/L: 20.684

Surface and Volume Properties
Accessible surface: 655.4	Positive charged surface: 388.092	Negative charged surface: 267.307	Volume: 345.625
Hydrophobic surface: 547.42	Hydrophilic surface: 107.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.