MMsINC Database Search


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MMsINC code: MMs00867602

Type: Neutral
Formula: C₁₃H₁₇NO₆S

SMILES:

S(=O)(=O)(NCCCCCC(O)=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H17NO6S/c15-12(16)7-2-1-3-8-14-21(19,20)11-6-4-5-10(9-11)13(17)18/h4-6,9,14H,1-3,7-8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.17699 kcal/mol

Physical Properties
Molecular Weight: 315.346 g/mol	logS: -1.67533	SlogP: 1.3081	Reactive groups: 0

Topological Properties
Globularity: 0.081234	Sterimol/B1: 2.35678	Sterimol/B2: 2.76115	Sterimol/B3: 5.92765
Sterimol/B4: 6.07958	Sterimol/L: 17.7503

Surface and Volume Properties
Accessible surface: 554.716	Positive charged surface: 325.152	Negative charged surface: 229.563	Volume: 272.375
Hydrophobic surface: 277.043	Hydrophilic surface: 277.673

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00867603
CHEMDIV-ZINC01746503