MMsINC Database Search


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MMsINC code: MMs03873519

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-13-8-10-16(11-9-13)14(2)17-20(18,19)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5158 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.73593	SlogP: 3.53752	Reactive groups: 0

Topological Properties
Globularity: 0.0962797	Sterimol/B1: 2.22993	Sterimol/B2: 3.53135	Sterimol/B3: 4.50758
Sterimol/B4: 6.57963	Sterimol/L: 16.831

Surface and Volume Properties
Accessible surface: 539.401	Positive charged surface: 296.217	Negative charged surface: 243.184	Volume: 284.375
Hydrophobic surface: 453.588	Hydrophilic surface: 85.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.