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MMsINC code: MMs03211591

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(O)(=O)(=O)c1ccccc1CN(CC)c1cc(ccc1)C

InChI:

InChI=1/C16H19NO3S/c1-3-17(15-9-6-7-13(2)11-15)12-14-8-4-5-10-16(14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2573 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.93139	SlogP: 2.96892	Reactive groups: 0

Topological Properties
Globularity: 0.199101	Sterimol/B1: 2.29231	Sterimol/B2: 4.51797	Sterimol/B3: 4.56822
Sterimol/B4: 7.54219	Sterimol/L: 14.3866

Surface and Volume Properties
Accessible surface: 527.49	Positive charged surface: 286.432	Negative charged surface: 241.058	Volume: 286.375
Hydrophobic surface: 392.102	Hydrophilic surface: 135.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03211592
PUBCHEM-ZINC05139643