MMsINC Database Search


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MMsINC code: MMs02163038

Type: Neutral
Formula: C₁₇H₁₈N₂O₇S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O7S/c1-10(20)18-11-4-6-12(7-5-11)27(23,24)19-14-9-16(26-3)15(25-2)8-13(14)17(21)22/h4-9,19H,1-3H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7487 kcal/mol

Physical Properties
Molecular Weight: 394.404 g/mol	logS: -3.32633	SlogP: 2.1612	Reactive groups: 0

Topological Properties
Globularity: 0.283604	Sterimol/B1: 3.63959	Sterimol/B2: 5.91361	Sterimol/B3: 6.11128
Sterimol/B4: 7.79122	Sterimol/L: 15.4594

Surface and Volume Properties
Accessible surface: 608.511	Positive charged surface: 391.649	Negative charged surface: 216.862	Volume: 333
Hydrophobic surface: 385.471	Hydrophilic surface: 223.04

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02163039
MAYBRIDGE-ZINC04297041