MMsINC Database Search


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MMsINC code: MMs02294036

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)CCCC

InChI:

InChI=1/C11H15NO4S/c1-2-3-7-17(15,16)12-10-6-4-5-9(8-10)11(13)14/h4-6,8,12H,2-3,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8096 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -2.23646	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.129388	Sterimol/B1: 2.65432	Sterimol/B2: 3.92645	Sterimol/B3: 4.12606
Sterimol/B4: 5.74792	Sterimol/L: 14.209

Surface and Volume Properties
Accessible surface: 472.999	Positive charged surface: 280.801	Negative charged surface: 192.198	Volume: 228.125
Hydrophobic surface: 272.759	Hydrophilic surface: 200.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02294037
NCID-ZINC01655447