MMsINC Database Search


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MMsINC code: MMs01248149

Type: Neutral
Formula: C₁₀H₈N₂S₂

SMILES:

s1c2c(nc1SCCC#N)cccc2

InChI:

InChI=1/C10H8N2S2/c11-6-3-7-13-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7986 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -3.95242	SlogP: 3.30208	Reactive groups: 0

Topological Properties
Globularity: 0.0110851	Sterimol/B1: 2.37394	Sterimol/B2: 2.37626	Sterimol/B3: 3.41863
Sterimol/B4: 4.42522	Sterimol/L: 14.6443

Surface and Volume Properties
Accessible surface: 424.822	Positive charged surface: 210.929	Negative charged surface: 213.893	Volume: 199.75
Hydrophobic surface: 270.141	Hydrophilic surface: 154.681

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.