MMsINC Database Search


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MMsINC code: MMs00280678

Type: Ionized
Formula: C₁₁H₁₈N₃O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H17N3O4S/c1-13(2)9-3-8-12-19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,12H,3,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4755 kcal/mol

Physical Properties
Molecular Weight: 288.348 g/mol	logS: -2.08836	SlogP: -0.5923	Reactive groups: 0

Topological Properties
Globularity: 0.0932553	Sterimol/B1: 2.85948	Sterimol/B2: 3.2715	Sterimol/B3: 4.12427
Sterimol/B4: 7.31753	Sterimol/L: 14.6346

Surface and Volume Properties
Accessible surface: 522.288	Positive charged surface: 317.897	Negative charged surface: 204.391	Volume: 258.375
Hydrophobic surface: 293.906	Hydrophilic surface: 228.382

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:

MMs00280677
ASINEX-ZINC02901178