MMsINC Database Search


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MMsINC code: MMs02971409

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S1\C(=C/c2ccccc2OCCOc2cc(cc(c2)C)C)\C(=O)NC1=O

InChI:

InChI=1/C20H19NO4S/c1-13-9-14(2)11-16(10-13)24-7-8-25-17-6-4-3-5-15(17)12-18-19(22)21-20(23)26-18/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8641 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.9336	SlogP: 4.08514	Reactive groups: 0

Topological Properties
Globularity: 0.0896197	Sterimol/B1: 2.31778	Sterimol/B2: 5.43047	Sterimol/B3: 6.37398
Sterimol/B4: 6.86513	Sterimol/L: 16.7683

Surface and Volume Properties
Accessible surface: 646.162	Positive charged surface: 369.63	Negative charged surface: 276.532	Volume: 341.875
Hydrophobic surface: 475.379	Hydrophilic surface: 170.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.