MMsINC Database Search


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MMsINC code: MMs03179934

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.562 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.52882	SlogP: 3.13862	Reactive groups: 0

Topological Properties
Globularity: 0.102145	Sterimol/B1: 3.27526	Sterimol/B2: 3.86771	Sterimol/B3: 5.26706
Sterimol/B4: 6.33778	Sterimol/L: 16.8779

Surface and Volume Properties
Accessible surface: 560.998	Positive charged surface: 329.052	Negative charged surface: 231.946	Volume: 291.5
Hydrophobic surface: 453.141	Hydrophilic surface: 107.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.