MMsINC Database Search


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MMsINC code: MMs02126335

Type: Ionized
Formula: C₁₃H₁₆N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1c2c(nccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4127 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -1.77837	SlogP: -0.1975	Reactive groups: 0

Topological Properties
Globularity: 0.16627	Sterimol/B1: 2.52222	Sterimol/B2: 2.88926	Sterimol/B3: 5.01918
Sterimol/B4: 7.47809	Sterimol/L: 11.882

Surface and Volume Properties
Accessible surface: 461.346	Positive charged surface: 319.205	Negative charged surface: 139.494	Volume: 255
Hydrophobic surface: 322.34	Hydrophilic surface: 139.006

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:

MMs02126334
LOPAC-ZINC04475242