MMsINC Database Search


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MMsINC code: MMs01285606

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO5S/c1-9-4-2-3-5-12(9)15-21(19,20)10-6-7-13(16)11(8-10)14(17)18/h2-8,15-16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9209 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -2.81464	SlogP: 2.19962	Reactive groups: 0

Topological Properties
Globularity: 0.255565	Sterimol/B1: 2.56204	Sterimol/B2: 3.2834	Sterimol/B3: 6.14355
Sterimol/B4: 6.4779	Sterimol/L: 11.8323

Surface and Volume Properties
Accessible surface: 484.959	Positive charged surface: 264.208	Negative charged surface: 220.751	Volume: 261.125
Hydrophobic surface: 284.134	Hydrophilic surface: 200.825

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

MMs01285607
ENAMINE-ZINC02685309