MMsINC Database Search


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MMsINC code: MMs00105221

Type: Neutral
Formula: C₁₄H₁₂N₂OS₂

SMILES:

s1cccc1C(=O)CSc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C14H12N2OS2/c1-9-4-5-10-11(7-9)16-14(15-10)19-8-12(17)13-3-2-6-18-13/h2-7H,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3575 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -5.80756	SlogP: 3.90782	Reactive groups: 0

Topological Properties
Globularity: 0.00532145	Sterimol/B1: 2.37747	Sterimol/B2: 2.41574	Sterimol/B3: 2.51221
Sterimol/B4: 6.66643	Sterimol/L: 16.791

Surface and Volume Properties
Accessible surface: 522.804	Positive charged surface: 257.986	Negative charged surface: 264.818	Volume: 260.625
Hydrophobic surface: 400.722	Hydrophilic surface: 122.082

Pharmacophoric Properties
Hydrogen bond donors: 2	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.