MMsINC Database Search


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MMsINC code: MMs01318921

Type: Neutral
Formula: C₁₂H₈N₂S₂

SMILES:

s1cccc1-c1nc(sc1)-c1cccnc1

InChI:

InChI=1/C12H8N2S2/c1-3-9(7-13-5-1)12-14-10(8-16-12)11-4-2-6-15-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4689 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -3.69976	SlogP: 3.9336	Reactive groups: 0

Topological Properties
Globularity: 3.62568e-07	Sterimol/B1: 2.18018	Sterimol/B2: 2.19085	Sterimol/B3: 3.96862
Sterimol/B4: 4.49574	Sterimol/L: 14.7588

Surface and Volume Properties
Accessible surface: 435.168	Positive charged surface: 219.054	Negative charged surface: 216.114	Volume: 220.875
Hydrophobic surface: 399.938	Hydrophilic surface: 35.23

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

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Ions/Tautomers related molecules: no related molecules available.