MMsINC Database Search


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MMsINC code: MMs00546840

Type: Ionized
Formula: C₁₄H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C14H21N3O2S/c18-20(19,17-9-1-2-10-17)14-5-3-13(4-6-14)16-11-7-15-8-12-16/h3-6,15H,1-2,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1475 kcal/mol

Physical Properties
Molecular Weight: 296.415 g/mol	logS: -1.66962	SlogP: -0.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0982403	Sterimol/B1: 3.35989	Sterimol/B2: 3.75957	Sterimol/B3: 4.90654
Sterimol/B4: 5.09629	Sterimol/L: 14.9854

Surface and Volume Properties
Accessible surface: 519.714	Positive charged surface: 397.273	Negative charged surface: 122.441	Volume: 286.125
Hydrophobic surface: 384.356	Hydrophilic surface: 135.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00546839
CHEMBLOCK-ZINC04245555