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MMsINC code: MMs03034052

Type: Ionized
Formula: C₁₆H₂₅N₄O₃S+

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(NCCN(CC[NH3+])CC[NH3+])ccc2

InChI:

InChI=1/C16H24N4O3S/c17-7-10-20(11-8-18)12-9-19-15-5-1-4-14-13(15)3-2-6-16(14)24(21,22)23/h1-6,19H,7-12,17-18H2,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.663 kcal/mol

Physical Properties
Molecular Weight: 353.467 g/mol	logS: -2.41264	SlogP: -1.0584	Reactive groups: 0

Topological Properties
Globularity: 0.074819	Sterimol/B1: 2.21718	Sterimol/B2: 3.58882	Sterimol/B3: 5.64446
Sterimol/B4: 6.70018	Sterimol/L: 17.5048

Surface and Volume Properties
Accessible surface: 624.504	Positive charged surface: 419.326	Negative charged surface: 195.535	Volume: 331.75
Hydrophobic surface: 349.66	Hydrophilic surface: 274.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 2
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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Parent related molecule:

MMs03034051
PUBCHEM-ZINC03651092