MMsINC Database Search


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MMsINC code: MMs03612542

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NC(OCCNC(Oc1ccc(cc1)C)=O)=O)c1ccccc1

InChI:

InChI=1/C17H18N2O6S/c1-13-7-9-14(10-8-13)25-16(20)18-11-12-24-17(21)19-26(22,23)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0201582 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.34252	SlogP: 2.19852	Reactive groups: 0

Topological Properties
Globularity: 0.0644262	Sterimol/B1: 4.31056	Sterimol/B2: 4.36592	Sterimol/B3: 4.48981
Sterimol/B4: 5.28016	Sterimol/L: 18.8706

Surface and Volume Properties
Accessible surface: 651.037	Positive charged surface: 378.243	Negative charged surface: 272.794	Volume: 329.875
Hydrophobic surface: 476.418	Hydrophilic surface: 174.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.