MMsINC Database Search


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MMsINC code: MMs00650580

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1cccc1C(=O)Nc1ccc(OC(C(=O)c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C21H19NO3S/c1-14-5-7-16(8-6-14)20(23)15(2)25-18-11-9-17(10-12-18)22-21(24)19-4-3-13-26-19/h3-13,15H,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.609 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -6.1123	SlogP: 4.95902	Reactive groups: 0

Topological Properties
Globularity: 0.0435703	Sterimol/B1: 2.50705	Sterimol/B2: 3.03526	Sterimol/B3: 4.59194
Sterimol/B4: 6.74485	Sterimol/L: 20.7193

Surface and Volume Properties
Accessible surface: 646.656	Positive charged surface: 323.557	Negative charged surface: 323.099	Volume: 347
Hydrophobic surface: 546.753	Hydrophilic surface: 99.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.