MMsINC Database Search


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MMsINC code: MMs00275320

Type: Neutral
Formula: C₁₅H₁₄N₂OS₂

SMILES:

s1c2cc(N)ccc2nc1SCCOc1ccccc1

InChI:

InChI=1/C15H14N2OS2/c16-11-6-7-13-14(10-11)20-15(17-13)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5278 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -5.25873	SlogP: 4.0496	Reactive groups: 0

Topological Properties
Globularity: 0.00362651	Sterimol/B1: 2.37431	Sterimol/B2: 2.37684	Sterimol/B3: 3.73994
Sterimol/B4: 4.96967	Sterimol/L: 19.2312

Surface and Volume Properties
Accessible surface: 555.699	Positive charged surface: 304.014	Negative charged surface: 251.685	Volume: 278.25
Hydrophobic surface: 429.616	Hydrophilic surface: 126.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.