MMsINC Database Search


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MMsINC code: MMs03759449

Type: Neutral
Formula: C₁₄H₁₄N₂OS₂

SMILES:

S(=O)(=N/C(/S)=N\c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C14H14N2OS2/c1-19(17,13-10-6-3-7-11-13)16-14(18)15-12-8-4-2-5-9-12/h2-11H,1H3,(H,15,18)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3737 kcal/mol

Physical Properties
Molecular Weight: 290.411 g/mol	logS: -4.8166	SlogP: 3.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0729066	Sterimol/B1: 2.2805	Sterimol/B2: 3.38525	Sterimol/B3: 4.29281
Sterimol/B4: 6.02839	Sterimol/L: 15.6436

Surface and Volume Properties
Accessible surface: 498.36	Positive charged surface: 230.603	Negative charged surface: 267.757	Volume: 266.125
Hydrophobic surface: 400.923	Hydrophilic surface: 97.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.