MMsINC Database Search


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MMsINC code: MMs00050524

Type: Ionized
Formula: C₁₁H₁₄N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH3+])c1c2c(ccc1)cncc2

InChI:

InChI=1/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8956 kcal/mol

Physical Properties
Molecular Weight: 252.318 g/mol	logS: -1.50957	SlogP: -0.245	Reactive groups: 0

Topological Properties
Globularity: 0.126203	Sterimol/B1: 2.5719	Sterimol/B2: 3.47101	Sterimol/B3: 4.15702
Sterimol/B4: 7.39644	Sterimol/L: 12.9897

Surface and Volume Properties
Accessible surface: 450.655	Positive charged surface: 313.814	Negative charged surface: 127.525	Volume: 227.75
Hydrophobic surface: 278.692	Hydrophilic surface: 171.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00050523
APOLLO-ZINC02149990