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MMsINC code: MMs00658449

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(C(CC)C(=O)Nc1ccc(cc1)C(OCC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-3-17(27-20-22-15-7-5-6-8-16(15)26-20)18(23)21-14-11-9-13(10-12-14)19(24)25-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9684 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -6.87238	SlogP: 4.5139	Reactive groups: 0

Topological Properties
Globularity: 0.0732864	Sterimol/B1: 2.53146	Sterimol/B2: 3.34995	Sterimol/B3: 4.25957
Sterimol/B4: 11.0946	Sterimol/L: 16.6828

Surface and Volume Properties
Accessible surface: 668.248	Positive charged surface: 398.667	Negative charged surface: 269.581	Volume: 356.25
Hydrophobic surface: 491.097	Hydrophilic surface: 177.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.