MMsINC Database Search


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MMsINC code: MMs02659827

Type: Neutral
Formula: C₁₂H₈N₂S₂

SMILES:

s1c2c(nc1Sc1ncccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2078 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -4.57011	SlogP: 3.8425	Reactive groups: 0

Topological Properties
Globularity: 1.8e-07	Sterimol/B1: 2.18405	Sterimol/B2: 2.18609	Sterimol/B3: 4.1645
Sterimol/B4: 4.17263	Sterimol/L: 14.574

Surface and Volume Properties
Accessible surface: 435.46	Positive charged surface: 221.784	Negative charged surface: 213.676	Volume: 217
Hydrophobic surface: 392.901	Hydrophilic surface: 42.559

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.