MMsINC Database Search


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

MMsINC code: MMs02047069

Type: Neutral
Formula: C₁₆H₁₂ClN₃S

SMILES:

Clc1cc(ccc1)CSc1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C16H12ClN3S/c17-14-5-1-3-12(9-14)11-21-16-7-6-15(19-20-16)13-4-2-8-18-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1272 kcal/mol

Physical Properties
Molecular Weight: 313.812 g/mol	logS: -5.09145	SlogP: 4.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0391844	Sterimol/B1: 2.42338	Sterimol/B2: 3.93298	Sterimol/B3: 4.71085
Sterimol/B4: 5.93721	Sterimol/L: 18.5467

Surface and Volume Properties
Accessible surface: 552.131	Positive charged surface: 273.825	Negative charged surface: 272.7	Volume: 284.5
Hydrophobic surface: 461.041	Hydrophilic surface: 91.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.