MMsINC Database Search


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MMsINC code: MMs00304382

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

s1cccc1C(=O)Nc1ccc(Oc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C19H17NO2S/c1-13-5-8-17(12-14(13)2)22-16-9-6-15(7-10-16)20-19(21)18-4-3-11-23-18/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0772 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.89209	SlogP: 5.40954	Reactive groups: 0

Topological Properties
Globularity: 0.0478097	Sterimol/B1: 2.1973	Sterimol/B2: 3.70021	Sterimol/B3: 3.79446
Sterimol/B4: 6.02447	Sterimol/L: 18.8444

Surface and Volume Properties
Accessible surface: 584.286	Positive charged surface: 302.865	Negative charged surface: 281.421	Volume: 312.75
Hydrophobic surface: 542.917	Hydrophilic surface: 41.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.