MMsINC Database Search


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MMsINC code: MMs00117625

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-19-14-9-7-13(8-10-14)11-12-16-20(17,18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3353 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.10261	SlogP: 2.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0848887	Sterimol/B1: 3.17605	Sterimol/B2: 3.34275	Sterimol/B3: 3.73629
Sterimol/B4: 6.34214	Sterimol/L: 15.1899

Surface and Volume Properties
Accessible surface: 535.739	Positive charged surface: 317.828	Negative charged surface: 217.91	Volume: 273.875
Hydrophobic surface: 441.394	Hydrophilic surface: 94.345

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.