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MMsINC code: MMs03400616

Type: Neutral
Formula: C₁₂H₁₇NO₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4345 kcal/mol

Physical Properties
Molecular Weight: 303.335 g/mol	logS: -3.07409	SlogP: 0.69287	Reactive groups: 0

Topological Properties
Globularity: 0.032918	Sterimol/B1: 3.08538	Sterimol/B2: 3.24474	Sterimol/B3: 3.87174
Sterimol/B4: 4.86747	Sterimol/L: 19.3935

Surface and Volume Properties
Accessible surface: 554.64	Positive charged surface: 322.33	Negative charged surface: 232.31	Volume: 258.625
Hydrophobic surface: 332.113	Hydrophilic surface: 222.527

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

MMs03400617
PUBCHEM-ZINC05821583