MMsINC Database Search


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MMsINC code: MMs02555220

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.331 kcal/mol

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

Topological Properties
Globularity: 0.127106	Sterimol/B1: 2.2156	Sterimol/B2: 3.23301	Sterimol/B3: 4.60521
Sterimol/B4: 8.02481	Sterimol/L: 13.4052

Surface and Volume Properties
Accessible surface: 522.094	Positive charged surface: 283.407	Negative charged surface: 238.687	Volume: 266.75
Hydrophobic surface: 437.341	Hydrophilic surface: 84.753

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.