MMsINC Database Search


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MMsINC code: MMs02100858

Type: Neutral
Formula: C₁₆H₁₄N₂OS₂

SMILES:

S(c1cc(OC)ccc1)c1nc(SC)nc2c1cccc2

InChI:

InChI=1/C16H14N2OS2/c1-19-11-6-5-7-12(10-11)21-15-13-8-3-4-9-14(13)17-16(18-15)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0031 kcal/mol

Physical Properties
Molecular Weight: 314.433 g/mol	logS: -6.96446	SlogP: 4.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0837883	Sterimol/B1: 3.60176	Sterimol/B2: 4.2217	Sterimol/B3: 4.31545
Sterimol/B4: 7.59702	Sterimol/L: 15.2765

Surface and Volume Properties
Accessible surface: 535.377	Positive charged surface: 291.523	Negative charged surface: 241.057	Volume: 289
Hydrophobic surface: 415.721	Hydrophilic surface: 119.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.