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MMsINC code: MMs03400617

Type: Ionized
Formula: C₁₂H₁₆NO₆S-

SMILES:

S(ONC(=O)Cc1ccc(OCCCC)cc1)(=O)(=O)[O-]

InChI:

InChI=1/C12H17NO6S/c1-2-3-8-18-11-6-4-10(5-7-11)9-12(14)13-19-20(15,16)17/h4-7H,2-3,8-9H2,1H3,(H,13,14)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9474 kcal/mol

Physical Properties
Molecular Weight: 302.327 g/mol	logS: -3.14561	SlogP: 0.91597	Reactive groups: 0

Topological Properties
Globularity: 0.025199	Sterimol/B1: 2.99682	Sterimol/B2: 3.38558	Sterimol/B3: 3.67941
Sterimol/B4: 4.66037	Sterimol/L: 19.6654

Surface and Volume Properties
Accessible surface: 553.572	Positive charged surface: 293.16	Negative charged surface: 260.411	Volume: 259
Hydrophobic surface: 336.152	Hydrophilic surface: 217.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03400616
PUBCHEM-ZINC05821583