MMsINC Database Search


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MMsINC code: MMs03251516

Type: Ionized
Formula: C₇H₉O₅S-

SMILES:

S(=O)(=O)([O-])CCCC#COC(=O)C

InChI:

InChI=1/C7H10O5S/c1-7(8)12-5-3-2-4-6-13(9,10)11/h2,4,6H2,1H3,(H,9,10,11)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.42587 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: -1.0745	SlogP: -0.164192	Reactive groups: 0

Topological Properties
Globularity: 0.0312508	Sterimol/B1: 2.87475	Sterimol/B2: 3.03839	Sterimol/B3: 3.04868
Sterimol/B4: 3.72426	Sterimol/L: 15.1245

Surface and Volume Properties
Accessible surface: 417.093	Positive charged surface: 216.004	Negative charged surface: 201.089	Volume: 170.75
Hydrophobic surface: 236.513	Hydrophilic surface: 180.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03251515
PUBCHEM-ZINC05378687