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MMsINC code: MMs03541355

Type: Ionized
Formula: C₁₇H₂₄O₅S-2

SMILES:

S(=O)(=O)([O-])c1ccccc1CCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C17H26O5S/c18-17(19)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-16(15)23(20,21)22/h9-10,12-13H,1-8,11,14H2,(H,18,19)(H,20,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3343 kcal/mol

Physical Properties
Molecular Weight: 340.44 g/mol	logS: -5.48802	SlogP: 2.39397	Reactive groups: 0

Topological Properties
Globularity: 0.0314303	Sterimol/B1: 2.52631	Sterimol/B2: 2.93117	Sterimol/B3: 3.70306
Sterimol/B4: 6.83523	Sterimol/L: 21.5787

Surface and Volume Properties
Accessible surface: 635.93	Positive charged surface: 367.003	Negative charged surface: 268.928	Volume: 325.375
Hydrophobic surface: 440.285	Hydrophilic surface: 195.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs03541354
PUBCHEM-ZINC06095290