MMsINC Database Search


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MMsINC code: MMs01440100

Type: Neutral
Formula: C₁₆H₁₃NO₅S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.421 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -4.32721	SlogP: 2.8443	Reactive groups: 0

Topological Properties
Globularity: 0.0118946	Sterimol/B1: 2.74667	Sterimol/B2: 2.76447	Sterimol/B3: 3.20962
Sterimol/B4: 6.46578	Sterimol/L: 18.1176

Surface and Volume Properties
Accessible surface: 553.735	Positive charged surface: 330.024	Negative charged surface: 223.712	Volume: 285.125
Hydrophobic surface: 345.166	Hydrophilic surface: 208.569

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

MMs01440101
ENAMINE-ZINC03434994