MMsINC Database Search


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MMsINC code: MMs01575909

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(C(C(=O)c1ccc(OC)cc1)C)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O5S/c1-12(18(23)13-5-8-15(24-2)9-6-13)28-20-22-21-19(27-20)14-7-10-16(25-3)17(11-14)26-4/h5-12H,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.348 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -7.55265	SlogP: 4.1259	Reactive groups: 0

Topological Properties
Globularity: 0.0221431	Sterimol/B1: 2.16661	Sterimol/B2: 4.16751	Sterimol/B3: 5.09179
Sterimol/B4: 6.55893	Sterimol/L: 21.8809

Surface and Volume Properties
Accessible surface: 676.164	Positive charged surface: 444.549	Negative charged surface: 231.615	Volume: 365.625
Hydrophobic surface: 509.327	Hydrophilic surface: 166.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.