MMsINC Database Search


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MMsINC code: MMs01575878

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(C(C(OCC)=O)c1ccccc1)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O5S/c1-4-26-19(23)17(13-8-6-5-7-9-13)28-20-22-21-18(27-20)14-10-11-15(24-2)16(12-14)25-3/h5-12,17H,4H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.94 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -7.57909	SlogP: 4.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0940774	Sterimol/B1: 2.35339	Sterimol/B2: 2.57186	Sterimol/B3: 6.51246
Sterimol/B4: 7.74073	Sterimol/L: 19.8723

Surface and Volume Properties
Accessible surface: 686.466	Positive charged surface: 445.382	Negative charged surface: 241.083	Volume: 367.25
Hydrophobic surface: 533.101	Hydrophilic surface: 153.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.