MMsINC Database Search


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MMsINC code: MMs01345707

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NCCc1ncccc1)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C15H16N2O5S/c1-22-13-6-5-11(15(18)19)10-14(13)23(20,21)17-9-7-12-4-2-3-8-16-12/h2-6,8,10,17H,7,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8415 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -1.96679	SlogP: 1.30937	Reactive groups: 0

Topological Properties
Globularity: 0.0690634	Sterimol/B1: 2.11432	Sterimol/B2: 2.79302	Sterimol/B3: 4.55058
Sterimol/B4: 7.13396	Sterimol/L: 16.5502

Surface and Volume Properties
Accessible surface: 543.461	Positive charged surface: 321.235	Negative charged surface: 222.226	Volume: 290.5
Hydrophobic surface: 356.754	Hydrophilic surface: 186.707

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01345708
ENAMINE-ZINC03276917