MMsINC Database Search


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MMsINC code: MMs00012781

Type: Ionized
Formula: C₁₂H₁₆N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH2+]C)c1c2c(ccc1)cncc2

InChI:

InChI=1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1844 kcal/mol

Physical Properties
Molecular Weight: 266.345 g/mol	logS: -1.58515	SlogP: -0.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0993428	Sterimol/B1: 2.70745	Sterimol/B2: 4.84224	Sterimol/B3: 4.86815
Sterimol/B4: 5.06233	Sterimol/L: 14.0805

Surface and Volume Properties
Accessible surface: 482.981	Positive charged surface: 347.448	Negative charged surface: 126.702	Volume: 246.625
Hydrophobic surface: 327.295	Hydrophilic surface: 155.686

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:

MMs00012780
ACROSORGANICS-ZINC02043206