MMsINC Database Search


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MMsINC code: MMs02131571

Type: Neutral
Formula: C₁₃H₁₂N₂OS₂

SMILES:

S1CC(=O)N(Cc2sccc2)C1c1cccnc1

InChI:

InChI=1/C13H12N2OS2/c16-12-9-18-13(10-3-1-5-14-7-10)15(12)8-11-4-2-6-17-11/h1-7,13H,8-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.335 kcal/mol

Physical Properties
Molecular Weight: 276.384 g/mol	logS: -2.7629	SlogP: 3.2792	Reactive groups: 0

Topological Properties
Globularity: 0.163313	Sterimol/B1: 2.87363	Sterimol/B2: 3.62045	Sterimol/B3: 4.50903
Sterimol/B4: 6.50439	Sterimol/L: 12.7177

Surface and Volume Properties
Accessible surface: 459.404	Positive charged surface: 257.059	Negative charged surface: 202.345	Volume: 248.625
Hydrophobic surface: 365.451	Hydrophilic surface: 93.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.