MMsINC Database Search


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MMsINC code: MMs02676366

Type: Ionized
Formula: C₁₃H₁₆N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1c2c(ccc1)cncc2

InChI:

InChI=1/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.067 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -1.80957	SlogP: -0.1975	Reactive groups: 0

Topological Properties
Globularity: 0.170629	Sterimol/B1: 2.52613	Sterimol/B2: 3.048	Sterimol/B3: 4.89112
Sterimol/B4: 7.54779	Sterimol/L: 11.9332

Surface and Volume Properties
Accessible surface: 458.9	Positive charged surface: 325.561	Negative charged surface: 126.305	Volume: 255.75
Hydrophobic surface: 323.448	Hydrophilic surface: 135.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02676365
PUBCHEM-ZINC00402975