MMsINC Database Search


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

MMsINC code: MMs03242268

Type: Neutral
Formula: C₁₄H₁₂N₂S₂

SMILES:

s1c2c(nc1SCCc1ccncc1)cccc2

InChI:

InChI=1/C14H12N2S2/c1-2-4-13-12(3-1)16-14(18-13)17-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.91 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -4.26436	SlogP: 4.02607	Reactive groups: 0

Topological Properties
Globularity: 0.0501013	Sterimol/B1: 3.62069	Sterimol/B2: 3.62461	Sterimol/B3: 4.0835
Sterimol/B4: 4.40297	Sterimol/L: 15.981

Surface and Volume Properties
Accessible surface: 502.854	Positive charged surface: 286.649	Negative charged surface: 216.205	Volume: 253.25
Hydrophobic surface: 412.839	Hydrophilic surface: 90.015

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.