MMsINC Database Search


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MMsINC code: MMs02555381

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(cc1C)C

InChI:

InChI=1/C16H19NO2S/c1-11-5-7-15(13(3)9-11)17-20(18,19)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5173 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.3155	SlogP: 3.72108	Reactive groups: 0

Topological Properties
Globularity: 0.267312	Sterimol/B1: 2.42833	Sterimol/B2: 2.96665	Sterimol/B3: 5.57074
Sterimol/B4: 6.80144	Sterimol/L: 13.0028

Surface and Volume Properties
Accessible surface: 501.76	Positive charged surface: 282.025	Negative charged surface: 219.735	Volume: 281.125
Hydrophobic surface: 434.468	Hydrophilic surface: 67.292

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.