MMsINC Database Search


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MMsINC code: MMs02948507

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C11H15NO4S/c1-2-12-17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7,12H,2,5,8H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.72364 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -1.72331	SlogP: -0.33273	Reactive groups: 0

Topological Properties
Globularity: 0.0893015	Sterimol/B1: 2.57361	Sterimol/B2: 2.79151	Sterimol/B3: 4.64967
Sterimol/B4: 5.86123	Sterimol/L: 15.405

Surface and Volume Properties
Accessible surface: 468.139	Positive charged surface: 254.477	Negative charged surface: 213.662	Volume: 228.5
Hydrophobic surface: 262.003	Hydrophilic surface: 206.136

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

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Parent related molecule:

MMs02948506
PUBCHEM-ZINC02870665