MMsINC Database Search


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MMsINC code: MMs03088444

Type: Neutral
Formula: C₁₄H₁₅NS₂

SMILES:

S(CCCSc1ncccc1)c1ccccc1

InChI:

InChI=1/C14H15NS2/c1-2-7-13(8-3-1)16-11-6-12-17-14-9-4-5-10-15-14/h1-5,7-10H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6229 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -4.47691	SlogP: 4.3561	Reactive groups: 0

Topological Properties
Globularity: 0.00721156	Sterimol/B1: 2.37352	Sterimol/B2: 2.37674	Sterimol/B3: 2.99012
Sterimol/B4: 5.1742	Sterimol/L: 17.8089

Surface and Volume Properties
Accessible surface: 518.41	Positive charged surface: 299.926	Negative charged surface: 218.484	Volume: 259.375
Hydrophobic surface: 440.889	Hydrophilic surface: 77.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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.