MMsINC Database Search


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MMsINC code: MMs01527023

Type: Ionized
Formula: C₁₁H₁₁N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C11H11N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H-,12,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2037 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -3.2068	SlogP: 1.36894	Reactive groups: 0

Topological Properties
Globularity: 0.0679743	Sterimol/B1: 2.94423	Sterimol/B2: 3.39062	Sterimol/B3: 4.57445
Sterimol/B4: 6.37737	Sterimol/L: 13.987

Surface and Volume Properties
Accessible surface: 485.912	Positive charged surface: 200.906	Negative charged surface: 285.006	Volume: 240.625
Hydrophobic surface: 298.249	Hydrophilic surface: 187.663

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

MMs01527022
ENAMINE-ZINC03885129