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MMsINC code: MMs01718647

Type: Ionized
Formula: C₁₆H₂₅N₄O₂S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)NC1C2CC[NH+](C1)CC2

InChI:

InChI=1/C16H24N4O2S/c21-23(22,20-7-1-2-8-20)14-3-4-16(17-11-14)18-15-12-19-9-5-13(15)6-10-19/h3-4,11,13,15H,1-2,5-10,12H2,(H,17,18)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0044 kcal/mol

Physical Properties
Molecular Weight: 337.468 g/mol	logS: -1.35145	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0927377	Sterimol/B1: 2.529	Sterimol/B2: 3.89049	Sterimol/B3: 5.05244
Sterimol/B4: 5.11816	Sterimol/L: 16.0774

Surface and Volume Properties
Accessible surface: 569.125	Positive charged surface: 436.058	Negative charged surface: 133.068	Volume: 319.75
Hydrophobic surface: 430.726	Hydrophilic surface: 138.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01718646
ENAMINE-ZINC07003447