MMsINC Database Search


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MMsINC code: MMs02005723

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(Nc2ccccc2OC)C(O)C1

InChI:

InChI=1/C11H15NO4S/c1-16-11-5-3-2-4-8(11)12-9-6-17(14,15)7-10(9)13/h2-5,9-10,12-13H,6-7H2,1H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1474 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -1.28919	SlogP: 0.265	Reactive groups: 0

Topological Properties
Globularity: 0.140955	Sterimol/B1: 2.54568	Sterimol/B2: 4.14596	Sterimol/B3: 4.24166
Sterimol/B4: 7.39729	Sterimol/L: 12.2242

Surface and Volume Properties
Accessible surface: 454.131	Positive charged surface: 284.66	Negative charged surface: 169.471	Volume: 225
Hydrophobic surface: 322.907	Hydrophilic surface: 131.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.