MMsINC Database Search


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MMsINC code: MMs01653644

Type: Tautomer
Formula: C₁₅H₂₆N₄O₃S+2

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc([nH+]c1)NCC[NH+]1CCOCC1

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)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.281 kcal/mol

Physical Properties
Molecular Weight: 342.464 g/mol	logS: -0.84099	SlogP: -1.3878	Reactive groups: 0

Topological Properties
Globularity: 0.0539034	Sterimol/B1: 3.21962	Sterimol/B2: 4.11621	Sterimol/B3: 4.72689
Sterimol/B4: 5.4565	Sterimol/L: 18.2222

Surface and Volume Properties
Accessible surface: 597.173	Positive charged surface: 476.394	Negative charged surface: 120.779	Volume: 323.5
Hydrophobic surface: 432.003	Hydrophilic surface: 165.17

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

search links for this molecule:

Parent related molecule:

MMs01653643
ENAMINE-ZINC06083544