MMsINC Database Search


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MMsINC code: MMs00143844

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CCOc1ccccc1

InChI:

InChI=1/C20H23NO4S/c1-2-24-20(23)18-15-10-6-7-11-16(15)26-19(18)21-17(22)12-13-25-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0254 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -5.07637	SlogP: 4.21114	Reactive groups: 0

Topological Properties
Globularity: 0.0230318	Sterimol/B1: 2.0978	Sterimol/B2: 2.49577	Sterimol/B3: 4.72248
Sterimol/B4: 10.323	Sterimol/L: 19.1355

Surface and Volume Properties
Accessible surface: 671.136	Positive charged surface: 443.913	Negative charged surface: 227.223	Volume: 354.375
Hydrophobic surface: 577.224	Hydrophilic surface: 93.912

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.