MMsINC Database Search


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MMsINC code: MMs00095695

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H17NO2S/c1-15-6-5-9-18(14-15)20-23(21,22)19-12-10-17(11-13-19)16-7-3-2-4-8-16/h2-14,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3548 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.94702	SlogP: 4.46282	Reactive groups: 0

Topological Properties
Globularity: 0.14294	Sterimol/B1: 2.27861	Sterimol/B2: 2.42737	Sterimol/B3: 5.76955
Sterimol/B4: 8.62206	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 562.83	Positive charged surface: 274.149	Negative charged surface: 276.609	Volume: 307.5
Hydrophobic surface: 483.358	Hydrophilic surface: 79.472

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.