MMsINC Database Search


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MMsINC code: MMs00083204

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(NCC1Oc2c(OC1)cccc2)c1ccccc1

InChI:

InChI=1/C15H15NO4S/c17-21(18,13-6-2-1-3-7-13)16-10-12-11-19-14-8-4-5-9-15(14)20-12/h1-9,12,16H,10-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9413 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.2668	SlogP: 1.8049	Reactive groups: 0

Topological Properties
Globularity: 0.0500596	Sterimol/B1: 3.11268	Sterimol/B2: 3.20821	Sterimol/B3: 4.31058
Sterimol/B4: 5.66575	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 526.116	Positive charged surface: 294.492	Negative charged surface: 231.624	Volume: 269.375
Hydrophobic surface: 431.802	Hydrophilic surface: 94.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.