MMsINC Database Search


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

MMsINC code: MMs03025739

Type: Neutral
Formula: C₁₁H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SC)n1CC

InChI:

InChI=1/C11H12ClN3S/c1-3-15-10(13-14-11(15)16-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7468 kcal/mol

Physical Properties
Molecular Weight: 253.757 g/mol	logS: -5.24769	SlogP: 3.6067	Reactive groups: 0

Topological Properties
Globularity: 0.0336477	Sterimol/B1: 2.19768	Sterimol/B2: 2.50478	Sterimol/B3: 3.40788
Sterimol/B4: 6.74025	Sterimol/L: 15.3291

Surface and Volume Properties
Accessible surface: 452.334	Positive charged surface: 216.823	Negative charged surface: 235.511	Volume: 229.125
Hydrophobic surface: 359.559	Hydrophilic surface: 92.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.