MMsINC Database Search


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MMsINC code: MMs00867603

Type: Ionized
Formula: C₁₃H₁₅NO₆S-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.49924 kcal/mol

Physical Properties
Molecular Weight: 313.33 g/mol	logS: -2.19623	SlogP: -1.3613	Reactive groups: 0

Topological Properties
Globularity: 0.113739	Sterimol/B1: 2.52881	Sterimol/B2: 4.52167	Sterimol/B3: 5.39447
Sterimol/B4: 6.39356	Sterimol/L: 15.9476

Surface and Volume Properties
Accessible surface: 543.623	Positive charged surface: 267.776	Negative charged surface: 275.847	Volume: 270.125
Hydrophobic surface: 271.672	Hydrophilic surface: 271.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00867602
CHEMDIV-ZINC01746503