MMsINC Database Search


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MMsINC code: MMs03314118

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)CCC

InChI:

InChI=1/C15H18N2O2S/c1-2-4-13-6-8-15(9-7-13)20(18,19)17-12-14-5-3-10-16-11-14/h3,5-11,17H,2,4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0637 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.23698	SlogP: 2.77897	Reactive groups: 0

Topological Properties
Globularity: 0.0641017	Sterimol/B1: 3.23611	Sterimol/B2: 3.48355	Sterimol/B3: 4.19062
Sterimol/B4: 5.66679	Sterimol/L: 17.8384

Surface and Volume Properties
Accessible surface: 540.993	Positive charged surface: 341.1	Negative charged surface: 199.892	Volume: 279.75
Hydrophobic surface: 417.458	Hydrophilic surface: 123.535

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.