MMsINC Database Search


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

MMsINC code: MMs01747318

Type: Neutral
Formula: C₁₅H₁₄ClN₃S₂

SMILES:

Clc1cc(ccc1)CSc1nnc(n1CC)-c1sccc1

InChI:

InChI=1/C15H14ClN3S2/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0873 kcal/mol

Physical Properties
Molecular Weight: 335.883 g/mol	logS: -6.63814	SlogP: 5.505	Reactive groups: 0

Topological Properties
Globularity: 0.0501283	Sterimol/B1: 2.44018	Sterimol/B2: 3.43263	Sterimol/B3: 4.73467
Sterimol/B4: 6.67075	Sterimol/L: 17.7309

Surface and Volume Properties
Accessible surface: 559.497	Positive charged surface: 265.1	Negative charged surface: 294.397	Volume: 298.375
Hydrophobic surface: 471.321	Hydrophilic surface: 88.176

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.