MMsINC Database Search


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

MMsINC code: MMs00587141

Type: Neutral
Formula: C₁₄H₁₀ClN₃S

SMILES:

Clc1ccc(Nc2scc(n2)-c2cccnc2)cc1

InChI:

InChI=1/C14H10ClN3S/c15-11-3-5-12(6-4-11)17-14-18-13(9-19-14)10-2-1-7-16-8-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5387 kcal/mol

Physical Properties
Molecular Weight: 287.774 g/mol	logS: -4.3479	SlogP: 4.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0150871	Sterimol/B1: 2.4113	Sterimol/B2: 2.61663	Sterimol/B3: 3.00949
Sterimol/B4: 5.22842	Sterimol/L: 17.4955

Surface and Volume Properties
Accessible surface: 490.868	Positive charged surface: 251.775	Negative charged surface: 239.093	Volume: 254.75
Hydrophobic surface: 435.69	Hydrophilic surface: 55.178

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.