MMsINC Database Search


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MMsINC code: MMs02630701

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C16H20N2O2S/c1-13(15-9-5-3-6-10-15)17-21(19,20)18-14(2)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.81162 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.28651	SlogP: 3.1238	Reactive groups: 0

Topological Properties
Globularity: 0.13744	Sterimol/B1: 3.81746	Sterimol/B2: 3.95805	Sterimol/B3: 3.98875
Sterimol/B4: 6.31016	Sterimol/L: 14.3037

Surface and Volume Properties
Accessible surface: 531.617	Positive charged surface: 291.699	Negative charged surface: 239.918	Volume: 293.375
Hydrophobic surface: 416.992	Hydrophilic surface: 114.625

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

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.