MMsINC Database Search


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MMsINC code: MMs00290264

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

S=C1NC(CSCc2ccccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C18H18N2OS2/c21-17-16(13-23-12-15-9-5-2-6-10-15)19-18(22)20(17)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1638 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -5.79713	SlogP: 3.7381	Reactive groups: 0

Topological Properties
Globularity: 0.0916663	Sterimol/B1: 2.5033	Sterimol/B2: 3.52613	Sterimol/B3: 6.05065
Sterimol/B4: 6.92718	Sterimol/L: 16.7606

Surface and Volume Properties
Accessible surface: 601.096	Positive charged surface: 329.435	Negative charged surface: 271.661	Volume: 324.5
Hydrophobic surface: 451.566	Hydrophilic surface: 149.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.