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MMsINC code: MMs00512093

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)c1ccccc1)c1cccc(OC)c1O

InChI:

InChI=1/C20H20N2O4S/c1-3-26-19(24)15-16(12-8-5-4-6-9-12)21-20(27)22-17(15)13-10-7-11-14(25-2)18(13)23/h4-11,17,23H,3H2,1-2H3,(H2,21,22,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8458 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.51038	SlogP: 2.9895	Reactive groups: 0

Topological Properties
Globularity: 0.150768	Sterimol/B1: 2.5467	Sterimol/B2: 3.2368	Sterimol/B3: 4.86053
Sterimol/B4: 11.2018	Sterimol/L: 15.1407

Surface and Volume Properties
Accessible surface: 611.084	Positive charged surface: 365.323	Negative charged surface: 245.76	Volume: 354.875
Hydrophobic surface: 429.077	Hydrophilic surface: 182.007

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.