MMsINC Database Search


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MMsINC code: MMs01645212

Type: Neutral
Formula: C₂₀H₁₉NO₇S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(OC)c2)=O)=O

InChI:

InChI=1/C20H19NO7S/c1-3-21-29(24,25)16-7-4-13(5-8-16)20(23)27-12-14-10-19(22)28-18-11-15(26-2)6-9-17(14)18/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0784 kcal/mol

Physical Properties
Molecular Weight: 417.438 g/mol	logS: -5.17223	SlogP: 2.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0334135	Sterimol/B1: 2.2544	Sterimol/B2: 4.05163	Sterimol/B3: 5.80805
Sterimol/B4: 6.3091	Sterimol/L: 21.4228

Surface and Volume Properties
Accessible surface: 672.908	Positive charged surface: 384.944	Negative charged surface: 287.964	Volume: 363.375
Hydrophobic surface: 449.438	Hydrophilic surface: 223.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.