MMsINC Database Search


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MMsINC code: MMs03232895

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(C(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-13(2)16(14-9-5-3-6-10-14)17-20(18,19)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.709 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.72151	SlogP: 3.4577	Reactive groups: 0

Topological Properties
Globularity: 0.225098	Sterimol/B1: 2.67307	Sterimol/B2: 3.67343	Sterimol/B3: 4.99449
Sterimol/B4: 6.75328	Sterimol/L: 14.0304

Surface and Volume Properties
Accessible surface: 498.122	Positive charged surface: 275.28	Negative charged surface: 222.842	Volume: 283
Hydrophobic surface: 398.052	Hydrophilic surface: 100.07

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.