MMsINC Database Search


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MMsINC code: MMs02611246

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(C)c1ccc(NC(C)c2ccccc2)cc1

InChI:

InChI=1/C15H17NO2S/c1-12(13-6-4-3-5-7-13)16-14-8-10-15(11-9-14)19(2,17)18/h3-12,16H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6044 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.41714	SlogP: 3.3587	Reactive groups: 0

Topological Properties
Globularity: 0.093629	Sterimol/B1: 2.08106	Sterimol/B2: 2.50543	Sterimol/B3: 5.0784
Sterimol/B4: 5.4559	Sterimol/L: 15.9964

Surface and Volume Properties
Accessible surface: 511.19	Positive charged surface: 266.127	Negative charged surface: 245.063	Volume: 264.75
Hydrophobic surface: 416.404	Hydrophilic surface: 94.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.