MMsINC Database Search


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MMsINC code: MMs03255617

Type: Neutral
Formula: C₁₁H₁₀N₄O₄S

SMILES:

S(=O)(=O)(N)c1cccnc1Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H10N4O4S/c12-20(18,19)10-2-1-7-13-11(10)14-8-3-5-9(6-4-8)15(16)17/h1-7H,(H,13,14)(H2,12,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8419 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -3.07516	SlogP: 1.3808	Reactive groups: 0

Topological Properties
Globularity: 0.06262	Sterimol/B1: 2.66238	Sterimol/B2: 2.67642	Sterimol/B3: 3.54679
Sterimol/B4: 6.86405	Sterimol/L: 14.2317

Surface and Volume Properties
Accessible surface: 468.038	Positive charged surface: 221.669	Negative charged surface: 246.368	Volume: 235.875
Hydrophobic surface: 252.07	Hydrophilic surface: 215.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03255618
PUBCHEM-ZINC05389906