MMsINC Database Search


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MMsINC code: MMs01448328

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(CCOc1cc(ccc1)C)c1oc(nn1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22N2O5S/c1-13-6-5-7-15(10-13)26-8-9-28-20-22-21-19(27-20)14-11-16(23-2)18(25-4)17(12-14)24-3/h5-7,10-12H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.038 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -7.44483	SlogP: 4.24192	Reactive groups: 0

Topological Properties
Globularity: 0.00781166	Sterimol/B1: 2.76582	Sterimol/B2: 2.84432	Sterimol/B3: 4.352
Sterimol/B4: 7.50774	Sterimol/L: 23.1043

Surface and Volume Properties
Accessible surface: 722.493	Positive charged surface: 499.732	Negative charged surface: 222.761	Volume: 375.625
Hydrophobic surface: 590.44	Hydrophilic surface: 132.053

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