MMsINC Database Search


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MMsINC code: MMs01551894

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C20H23NO4S/c1-13(2)15-7-5-6-8-17(15)21-19(22)12-25-20(23)16-10-9-14(26-4)11-18(16)24-3/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.94 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -6.02573	SlogP: 4.336	Reactive groups: 0

Topological Properties
Globularity: 0.0248193	Sterimol/B1: 2.48991	Sterimol/B2: 4.37556	Sterimol/B3: 4.61311
Sterimol/B4: 7.15664	Sterimol/L: 18.4137

Surface and Volume Properties
Accessible surface: 671.649	Positive charged surface: 426.849	Negative charged surface: 244.8	Volume: 358.125
Hydrophobic surface: 516.228	Hydrophilic surface: 155.421

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.