MMsINC Database Search


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MMsINC code: MMs02107938

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)NCc1ccc(cc1)C

InChI:

InChI=1/C16H20N2O2S/c1-13-3-7-15(8-4-13)11-17-21(19,20)18-12-16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3214 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.57993	SlogP: 2.96044	Reactive groups: 0

Topological Properties
Globularity: 0.0365547	Sterimol/B1: 2.62598	Sterimol/B2: 2.80857	Sterimol/B3: 3.69152
Sterimol/B4: 6.25577	Sterimol/L: 18.4992

Surface and Volume Properties
Accessible surface: 582.335	Positive charged surface: 327.021	Negative charged surface: 255.314	Volume: 293.125
Hydrophobic surface: 469.274	Hydrophilic surface: 113.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.