MMsINC Database Search


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MMsINC code: MMs01247804

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1C)C

InChI:

InChI=1/C15H17NO2S/c1-11-8-9-13(3)15(10-11)19(17,18)16-14-7-5-4-6-12(14)2/h4-10,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7728 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.84158	SlogP: 3.41266	Reactive groups: 0

Topological Properties
Globularity: 0.136658	Sterimol/B1: 3.0346	Sterimol/B2: 3.78814	Sterimol/B3: 4.09439
Sterimol/B4: 7.06644	Sterimol/L: 13.0115

Surface and Volume Properties
Accessible surface: 483.135	Positive charged surface: 255.296	Negative charged surface: 227.838	Volume: 263
Hydrophobic surface: 418.352	Hydrophilic surface: 64.783

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