MMsINC Database Search


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MMsINC code: MMs01646177

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(nc1)NCc1ccccc1

InChI:

InChI=1/C17H22N4O2S/c1-20-9-11-21(12-10-20)24(22,23)16-7-8-17(19-14-16)18-13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2708 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -1.96265	SlogP: 1.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0528344	Sterimol/B1: 2.94449	Sterimol/B2: 3.52648	Sterimol/B3: 3.82558
Sterimol/B4: 5.91395	Sterimol/L: 19.5811

Surface and Volume Properties
Accessible surface: 604.365	Positive charged surface: 421.453	Negative charged surface: 182.912	Volume: 325.5
Hydrophobic surface: 498.888	Hydrophilic surface: 105.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01646178
ENAMINE-ZINC05937195