MMsINC Database Search


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MMsINC code: MMs01674145

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H16N2O2S/c1-13(21)20-15-7-9-16(10-8-15)23-12-18-19-11-17(22-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6483 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.42516	SlogP: 4.8587	Reactive groups: 0

Topological Properties
Globularity: 0.0360272	Sterimol/B1: 2.34285	Sterimol/B2: 3.34996	Sterimol/B3: 4.88242
Sterimol/B4: 5.11945	Sterimol/L: 20.1859

Surface and Volume Properties
Accessible surface: 597.47	Positive charged surface: 344.65	Negative charged surface: 252.82	Volume: 307.75
Hydrophobic surface: 476.186	Hydrophilic surface: 121.284

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.