MMsINC Database Search


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MMsINC code: MMs02752088

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S₂

SMILES:

s1cccc1C(=O)CSc1nc2cc(OCC)ccc2n1C

InChI:

InChI=1/C16H16N2O2S2/c1-3-20-11-6-7-13-12(9-11)17-16(18(13)2)22-10-14(19)15-5-4-8-21-15/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4442 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -5.60524	SlogP: 4.3677	Reactive groups: 0

Topological Properties
Globularity: 0.00752192	Sterimol/B1: 2.37513	Sterimol/B2: 2.5134	Sterimol/B3: 2.75423
Sterimol/B4: 8.25383	Sterimol/L: 19.1086

Surface and Volume Properties
Accessible surface: 590.637	Positive charged surface: 338.633	Negative charged surface: 252.004	Volume: 304.375
Hydrophobic surface: 472.23	Hydrophilic surface: 118.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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.