MMsINC Database Search


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MMsINC code: MMs01364983

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1cccc1C(=O)CCC(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H19NO3S/c23-19(20-7-4-14-26-20)12-13-21(24)22-17-8-10-18(11-9-17)25-15-16-5-2-1-3-6-16/h1-11,14H,12-13,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8486 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.07501	SlogP: 5.1951	Reactive groups: 0

Topological Properties
Globularity: 0.018845	Sterimol/B1: 3.23666	Sterimol/B2: 3.4992	Sterimol/B3: 3.58467
Sterimol/B4: 5.5133	Sterimol/L: 23.095

Surface and Volume Properties
Accessible surface: 670.426	Positive charged surface: 360.291	Negative charged surface: 310.136	Volume: 350.25
Hydrophobic surface: 585.119	Hydrophilic surface: 85.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.