MMsINC Database Search


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MMsINC code: MMs00340689

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1cccc1C(=O)N(Cc1ccc(OC)cc1)c1ccc(O)cc1

InChI:

InChI=1/C19H17NO3S/c1-23-17-10-4-14(5-11-17)13-20(15-6-8-16(21)9-7-15)19(22)18-3-2-12-24-18/h2-12,21H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.663 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.51188	SlogP: 4.5757	Reactive groups: 0

Topological Properties
Globularity: 0.13851	Sterimol/B1: 2.01477	Sterimol/B2: 2.55311	Sterimol/B3: 4.46717
Sterimol/B4: 11.3084	Sterimol/L: 13.3429

Surface and Volume Properties
Accessible surface: 561.008	Positive charged surface: 324.384	Negative charged surface: 236.624	Volume: 311.875
Hydrophobic surface: 464.361	Hydrophilic surface: 96.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.