MMsINC Database Search


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MMsINC code: MMs01729992

Type: Neutral
Formula: C₁₅H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H13NO5S/c17-14-10-12(6-7-13(14)15(18)19)16-22(20,21)9-8-11-4-2-1-3-5-11/h1-10,16-17H,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6535 kcal/mol

Physical Properties
Molecular Weight: 319.337 g/mol	logS: -2.87078	SlogP: 2.503	Reactive groups: 0

Topological Properties
Globularity: 0.100143	Sterimol/B1: 2.56435	Sterimol/B2: 3.66899	Sterimol/B3: 4.14002
Sterimol/B4: 7.65591	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 539.57	Positive charged surface: 275.858	Negative charged surface: 263.712	Volume: 274.25
Hydrophobic surface: 322.549	Hydrophilic surface: 217.021

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01729993
IBS-ZINC00103060