MMsINC Database Search


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

MMsINC code: MMs01989357

Type: Neutral
Formula: C₁₃H₁₁N₅S₂

SMILES:

S(CC1=NNC(=S)N1c1ccccc1)c1ncccn1

InChI:

InChI=1/C13H11N5S2/c19-13-17-16-11(9-20-12-14-7-4-8-15-12)18(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8611 kcal/mol

Physical Properties
Molecular Weight: 301.398 g/mol	logS: -5.43877	SlogP: 2.2769	Reactive groups: 0

Topological Properties
Globularity: 0.0640825	Sterimol/B1: 2.52756	Sterimol/B2: 3.43192	Sterimol/B3: 3.51333
Sterimol/B4: 8.4108	Sterimol/L: 14.9222

Surface and Volume Properties
Accessible surface: 520.517	Positive charged surface: 290.966	Negative charged surface: 229.551	Volume: 267.375
Hydrophobic surface: 324.556	Hydrophilic surface: 195.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.