MMsINC Database Search


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MMsINC code: MMs01015137

Type: Neutral
Formula: C₁₉H₁₅NO₂S₂

SMILES:

s1c-2c(cc1C(=O)Nc1ccc(OC)cc1)CSc1c-2cccc1

InChI:

InChI=1/C19H15NO2S2/c1-22-14-8-6-13(7-9-14)20-19(21)17-10-12-11-23-16-5-3-2-4-15(16)18(12)24-17/h2-10H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7411 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -6.7509	SlogP: 5.5481	Reactive groups: 0

Topological Properties
Globularity: 0.0175793	Sterimol/B1: 2.52811	Sterimol/B2: 3.76178	Sterimol/B3: 4.5571
Sterimol/B4: 4.95987	Sterimol/L: 19.8094

Surface and Volume Properties
Accessible surface: 587.263	Positive charged surface: 325.231	Negative charged surface: 262.032	Volume: 319.75
Hydrophobic surface: 487.187	Hydrophilic surface: 100.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.