MMsINC Database Search


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MMsINC code: MMs01653643

Type: Neutral
Formula: C₁₅H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)NCCN1CCOCC1

InChI:

InChI=1/C15H24N4O3S/c20-23(21,19-6-1-2-7-19)14-3-4-15(17-13-14)16-5-8-18-9-11-22-12-10-18/h3-4,13H,1-2,5-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.549 kcal/mol

Physical Properties
Molecular Weight: 340.448 g/mol	logS: -0.88977	SlogP: 0.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0675272	Sterimol/B1: 3.23868	Sterimol/B2: 4.22726	Sterimol/B3: 4.29527
Sterimol/B4: 5.36201	Sterimol/L: 18.2272

Surface and Volume Properties
Accessible surface: 596.775	Positive charged surface: 463.981	Negative charged surface: 132.793	Volume: 315.25
Hydrophobic surface: 476.491	Hydrophilic surface: 120.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01653645
ENAMINE-ZINC06083544