MMsINC Database Search


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MMsINC code: MMs01985076

Type: Neutral
Formula: C₁₄H₁₂N₂S₂

SMILES:

s1c(cnc1Nc1ccccc1C)-c1sccc1

InChI:

InChI=1/C14H12N2S2/c1-10-5-2-3-6-11(10)16-14-15-9-13(18-14)12-7-4-8-17-12/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2614 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -4.65477	SlogP: 4.92362	Reactive groups: 0

Topological Properties
Globularity: 0.00414797	Sterimol/B1: 1.969	Sterimol/B2: 2.2677	Sterimol/B3: 2.49161
Sterimol/B4: 6.77407	Sterimol/L: 16.0674

Surface and Volume Properties
Accessible surface: 484.248	Positive charged surface: 251.313	Negative charged surface: 232.935	Volume: 251.25
Hydrophobic surface: 460.993	Hydrophilic surface: 23.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.