MMsINC Database Search


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MMsINC code: MMs00829291

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO2S/c1-13-7-9-15(10-8-13)19(17,18)16-12-11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5085 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.52615	SlogP: 2.51599	Reactive groups: 0

Topological Properties
Globularity: 0.0960689	Sterimol/B1: 2.38556	Sterimol/B2: 3.47168	Sterimol/B3: 3.79572
Sterimol/B4: 7.674	Sterimol/L: 14.394

Surface and Volume Properties
Accessible surface: 520.698	Positive charged surface: 284.203	Negative charged surface: 236.495	Volume: 266.125
Hydrophobic surface: 438.504	Hydrophilic surface: 82.194

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.