MMsINC Database Search


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MMsINC code: MMs02700181

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1cc(ccc1OC)C

InChI:

InChI=1/C16H19NO4S/c1-12-4-9-15(21-3)16(10-12)22(18,19)17-11-13-5-7-14(20-2)8-6-13/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6172 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.56544	SlogP: 2.75712	Reactive groups: 0

Topological Properties
Globularity: 0.0842799	Sterimol/B1: 2.4827	Sterimol/B2: 3.50553	Sterimol/B3: 5.40782
Sterimol/B4: 6.77466	Sterimol/L: 17.6172

Surface and Volume Properties
Accessible surface: 564.44	Positive charged surface: 354.074	Negative charged surface: 210.366	Volume: 298.125
Hydrophobic surface: 471.297	Hydrophilic surface: 93.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.