MMsINC Database Search


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MMsINC code: MMs02773087

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C)C

InChI:

InChI=1/C16H19NO2S/c1-13-8-10-16(11-9-13)17(20(3,18)19)12-15-7-5-4-6-14(15)2/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5204 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.01418	SlogP: 3.53604	Reactive groups: 0

Topological Properties
Globularity: 0.187705	Sterimol/B1: 2.27306	Sterimol/B2: 3.78431	Sterimol/B3: 4.9018
Sterimol/B4: 8.43902	Sterimol/L: 13.2787

Surface and Volume Properties
Accessible surface: 505.776	Positive charged surface: 282.596	Negative charged surface: 223.18	Volume: 281.625
Hydrophobic surface: 450.463	Hydrophilic surface: 55.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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.