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MMsINC code: MMs03150253

Type: Ionized
Formula: C₈H₁₂N₃O₄S+

SMILES:

S(=O)(=O)(NCC[NH3+])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H11N3O4S/c9-4-5-10-16(14,15)8-3-1-2-7(6-8)11(12)13/h1-3,6,10H,4-5,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9517 kcal/mol

Physical Properties
Molecular Weight: 246.267 g/mol	logS: -1.68006	SlogP: -0.885	Reactive groups: 0

Topological Properties
Globularity: 0.150406	Sterimol/B1: 2.53503	Sterimol/B2: 3.2297	Sterimol/B3: 4.71828
Sterimol/B4: 6.36435	Sterimol/L: 13.1488

Surface and Volume Properties
Accessible surface: 436.997	Positive charged surface: 243.645	Negative charged surface: 193.352	Volume: 204.125
Hydrophobic surface: 190.151	Hydrophilic surface: 246.846

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

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Parent related molecule:

MMs03150252
PUBCHEM-ZINC04666686