MMsINC Database Search


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MMsINC code: MMs02815918

Type: Neutral
Formula: C₁₄H₁₆N₂S₂

SMILES:

S(SCCc1ccncc1)CCc1ccncc1

InChI:

InChI=1/C14H16N2S2/c1-7-15-8-2-13(1)5-11-17-18-12-6-14-3-9-16-10-4-14/h1-4,7-10H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.897 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -2.82868	SlogP: 3.64314	Reactive groups: 1

Topological Properties
Globularity: 0.0780337	Sterimol/B1: 2.3048	Sterimol/B2: 3.22269	Sterimol/B3: 4.62403
Sterimol/B4: 5.07344	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 527.196	Positive charged surface: 356.97	Negative charged surface: 170.226	Volume: 271.125
Hydrophobic surface: 427.808	Hydrophilic surface: 99.388

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.