MMsINC Database Search


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MMsINC code: MMs01974488

Type: Neutral
Formula: C₁₇H₁₅NO₂S₂

SMILES:

s1cccc1C(=O)CC(SCc1occc1)c1cccnc1

InChI:

InChI=1/C17H15NO2S2/c19-15(16-6-3-9-21-16)10-17(13-4-1-7-18-11-13)22-12-14-5-2-8-20-14/h1-9,11,17H,10,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8296 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.39949	SlogP: 5.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0928028	Sterimol/B1: 2.71265	Sterimol/B2: 2.90972	Sterimol/B3: 4.19374
Sterimol/B4: 10.1885	Sterimol/L: 15.3585

Surface and Volume Properties
Accessible surface: 577.479	Positive charged surface: 299.695	Negative charged surface: 277.784	Volume: 304.625
Hydrophobic surface: 503.293	Hydrophilic surface: 74.186

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.