MMsINC Database Search


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

MMsINC code: MMs03741887

Type: Neutral
Formula: C₁₀H₁₂ClN₃O₂S

SMILES:

Clc1ccc(N=C(N)N)cc1C(C(O)=O)CS

InChI:

InChI=1/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9388 kcal/mol

Physical Properties
Molecular Weight: 273.744 g/mol	logS: -3.36312	SlogP: 1.3429	Reactive groups: 1

Topological Properties
Globularity: 0.136934	Sterimol/B1: 2.88526	Sterimol/B2: 3.76128	Sterimol/B3: 4.35958
Sterimol/B4: 5.14121	Sterimol/L: 13.3791

Surface and Volume Properties
Accessible surface: 462.349	Positive charged surface: 264.67	Negative charged surface: 197.679	Volume: 228.75
Hydrophobic surface: 206.147	Hydrophilic surface: 256.202

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.