MMsINC Database Search


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MMsINC code: MMs00007578

Type: Ionized
Formula: C₁₄H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1C)c1c2c(ccc1)cncc2

InChI:

InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2503 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -2.13678	SlogP: 0.191	Reactive groups: 0

Topological Properties
Globularity: 0.207998	Sterimol/B1: 2.43452	Sterimol/B2: 2.59326	Sterimol/B3: 6.02194
Sterimol/B4: 7.04276	Sterimol/L: 12.1853

Surface and Volume Properties
Accessible surface: 471.948	Positive charged surface: 336.445	Negative charged surface: 129.295	Volume: 271.875
Hydrophobic surface: 333.512	Hydrophilic surface: 138.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00007577
ACROSORGANICS-ZINC00402991