MMsINC Database Search


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MMsINC code: MMs02598305

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(Cc1ccc(cc1)C(OCC)=O)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H21NO3S/c1-3-23-19(22)16-8-6-15(7-9-16)12-24-13-18(21)20-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9879 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -5.52961	SlogP: 4.31002	Reactive groups: 0

Topological Properties
Globularity: 0.028444	Sterimol/B1: 2.54138	Sterimol/B2: 2.74461	Sterimol/B3: 4.78482
Sterimol/B4: 6.44109	Sterimol/L: 22.0774

Surface and Volume Properties
Accessible surface: 662.124	Positive charged surface: 416.171	Negative charged surface: 245.953	Volume: 335.5
Hydrophobic surface: 523.159	Hydrophilic surface: 138.965

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.