MMsINC Database Search


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MMsINC code: MMs03188242

Type: Neutral
Formula: C₁₇H₁₅NOS₂

SMILES:

S1CCN=C1SCC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H15NOS2/c19-16(12-21-17-18-10-11-20-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2522 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -6.78681	SlogP: 4.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0059148	Sterimol/B1: 2.38135	Sterimol/B2: 2.38276	Sterimol/B3: 3.40526
Sterimol/B4: 6.1484	Sterimol/L: 18.4753

Surface and Volume Properties
Accessible surface: 561.392	Positive charged surface: 286.584	Negative charged surface: 263.736	Volume: 295.375
Hydrophobic surface: 432.76	Hydrophilic surface: 128.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.