MMsINC Database Search


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MMsINC code: MMs00140971

Type: Neutral
Formula: C₁₄H₁₂N₂OS₂

SMILES:

s1cccc1-c1nc(sc1)N(C)c1ccc(O)cc1

InChI:

InChI=1/C14H12N2OS2/c1-16(10-4-6-11(17)7-5-10)14-15-12(9-19-14)13-3-2-8-18-13/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1906 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -4.2633	SlogP: 4.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0450636	Sterimol/B1: 2.03369	Sterimol/B2: 2.87752	Sterimol/B3: 3.8764
Sterimol/B4: 6.64483	Sterimol/L: 16.685

Surface and Volume Properties
Accessible surface: 502.909	Positive charged surface: 272.263	Negative charged surface: 230.646	Volume: 262.5
Hydrophobic surface: 434.496	Hydrophilic surface: 68.413

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.