MMsINC Database Search


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MMsINC code: MMs01573500

Type: Neutral
Formula: C₁₉H₂₁NO₇S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H21NO7S/c1-20(2)28(23,24)15-8-5-13(6-9-15)19(22)27-12-17(21)16-10-7-14(25-3)11-18(16)26-4/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0411 kcal/mol

Physical Properties
Molecular Weight: 407.443 g/mol	logS: -3.88018	SlogP: 1.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0219309	Sterimol/B1: 2.65661	Sterimol/B2: 4.27363	Sterimol/B3: 4.58214
Sterimol/B4: 6.23534	Sterimol/L: 21.3341

Surface and Volume Properties
Accessible surface: 679.038	Positive charged surface: 474.813	Negative charged surface: 204.224	Volume: 362.625
Hydrophobic surface: 540.626	Hydrophilic surface: 138.412

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.