MMsINC Database Search


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MMsINC code: MMs02549605

Type: Ionized
Formula: C₁₀H₁₆N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(N)cc1

InChI:

InChI=1/C10H15N3O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3776 kcal/mol

Physical Properties
Molecular Weight: 242.323 g/mol	logS: -0.91071	SlogP: -1.1635	Reactive groups: 0

Topological Properties
Globularity: 0.188765	Sterimol/B1: 2.4441	Sterimol/B2: 3.3391	Sterimol/B3: 4.72782
Sterimol/B4: 4.85123	Sterimol/L: 12.0724

Surface and Volume Properties
Accessible surface: 432.446	Positive charged surface: 308.862	Negative charged surface: 123.584	Volume: 224
Hydrophobic surface: 248.167	Hydrophilic surface: 184.279

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:

MMs02549604
OAKWOOD-ZINC04244929