MMsINC Database Search


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

MMsINC code: MMs03354735

Type: Neutral
Formula: C₁₂H₁₀N₂S₂

SMILES:

S(\C=C/Sc1ncccc1)c1ncccc1

InChI:

InChI=1/C12H10N2S2/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14-12/h1-10H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.109 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -3.36758	SlogP: 3.8322	Reactive groups: 0

Topological Properties
Globularity: 9.13296e-08	Sterimol/B1: 2.18435	Sterimol/B2: 2.18596	Sterimol/B3: 2.95636
Sterimol/B4: 4.8023	Sterimol/L: 16.6536

Surface and Volume Properties
Accessible surface: 475.039	Positive charged surface: 265.21	Negative charged surface: 209.829	Volume: 228.5
Hydrophobic surface: 393.245	Hydrophilic surface: 81.794

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.