MMsINC Database Search


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MMsINC code: MMs02107946

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)NCc1ccccc1

InChI:

InChI=1/C15H18N2O2S/c1-13-7-9-15(10-8-13)12-17-20(18,19)16-11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0468 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.10601	SlogP: 2.65202	Reactive groups: 0

Topological Properties
Globularity: 0.0419088	Sterimol/B1: 2.75175	Sterimol/B2: 3.18978	Sterimol/B3: 3.65748
Sterimol/B4: 5.95912	Sterimol/L: 17.3479

Surface and Volume Properties
Accessible surface: 552.842	Positive charged surface: 302.94	Negative charged surface: 249.902	Volume: 275.875
Hydrophobic surface: 439.78	Hydrophilic surface: 113.062

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.