MMsINC Database Search


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MMsINC code: MMs00321381

Type: Ionized
Formula: C₁₁H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(N)ccc1

InChI:

InChI=1/C11H17N3O2S/c1-13-5-7-14(8-6-13)17(15,16)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3128 kcal/mol

Physical Properties
Molecular Weight: 256.35 g/mol	logS: -1.04166	SlogP: -1.2122	Reactive groups: 0

Topological Properties
Globularity: 0.155263	Sterimol/B1: 2.31714	Sterimol/B2: 3.54442	Sterimol/B3: 4.76274
Sterimol/B4: 5.8408	Sterimol/L: 12.6862

Surface and Volume Properties
Accessible surface: 452.804	Positive charged surface: 332.119	Negative charged surface: 120.684	Volume: 240.375
Hydrophobic surface: 280.459	Hydrophilic surface: 172.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00321380
ASINEX-ZINC04241589