MMsINC Database Search


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MMsINC code: MMs03228509

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])CCCCCC

InChI:

InChI=1/C13H19NO4S/c1-2-3-4-5-10-19(17,18)14-12-8-6-11(7-9-12)13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.53544 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.52735	SlogP: 1.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0783644	Sterimol/B1: 3.52905	Sterimol/B2: 3.73262	Sterimol/B3: 3.99302
Sterimol/B4: 6.67668	Sterimol/L: 15.7814

Surface and Volume Properties
Accessible surface: 537.981	Positive charged surface: 306.907	Negative charged surface: 231.075	Volume: 264
Hydrophobic surface: 338.275	Hydrophilic surface: 199.706

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

MMs03228508
PUBCHEM-ZINC05259956