MMsINC Database Search


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MMsINC code: MMs02370509

Type: Neutral
Formula: C₁₄H₁₂N₂S₂

SMILES:

s1c2c(nc1SCCc1ncccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8836 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -4.41728	SlogP: 4.02607	Reactive groups: 0

Topological Properties
Globularity: 0.026266	Sterimol/B1: 2.97537	Sterimol/B2: 3.16366	Sterimol/B3: 4.03204
Sterimol/B4: 4.43729	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 507.947	Positive charged surface: 277.499	Negative charged surface: 230.448	Volume: 256
Hydrophobic surface: 427.085	Hydrophilic surface: 80.862

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.