MMsINC Database Search


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

MMsINC code: MMs02626770

Type: Neutral
Formula: C₁₂H₁₂ClN₃S

SMILES:

Clc1nc(SCc2cc(ccc2)C)nc(N)c1

InChI:

InChI=1/C12H12ClN3S/c1-8-3-2-4-9(5-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.75799 kcal/mol

Physical Properties
Molecular Weight: 265.768 g/mol	logS: -5.23039	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0757212	Sterimol/B1: 2.3816	Sterimol/B2: 3.88471	Sterimol/B3: 5.01551
Sterimol/B4: 5.92726	Sterimol/L: 14.8705

Surface and Volume Properties
Accessible surface: 493.25	Positive charged surface: 253.726	Negative charged surface: 239.524	Volume: 240.375
Hydrophobic surface: 343.485	Hydrophilic surface: 149.765

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.