MMsINC Database Search


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MMsINC code: MMs02536081

Type: Ionized
Formula: C₁₇H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(CC([NH+]1CCCCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H22N2O2S/c1-14(19-11-3-2-4-12-19)13-22(20,21)16-9-5-7-15-8-6-10-18-17(15)16/h5-10,14H,2-4,11-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3133 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.06897	SlogP: 1.4658	Reactive groups: 0

Topological Properties
Globularity: 0.094386	Sterimol/B1: 2.34876	Sterimol/B2: 3.71639	Sterimol/B3: 4.76959
Sterimol/B4: 8.21051	Sterimol/L: 14.5495

Surface and Volume Properties
Accessible surface: 545.603	Positive charged surface: 371.332	Negative charged surface: 169.369	Volume: 307.5
Hydrophobic surface: 471.094	Hydrophilic surface: 74.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs02536080
NIH-ZINC04704589