MMsINC Database Search


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MMsINC code: MMs02946147

Type: Neutral
Formula: C₁₁H₁₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H10N4O4S/c1-8-6-7-12-11(13-8)14-20(18,19)10-4-2-9(3-5-10)15(16)17/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1117 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -3.65494	SlogP: 1.49402	Reactive groups: 0

Topological Properties
Globularity: 0.169814	Sterimol/B1: 2.49276	Sterimol/B2: 3.98035	Sterimol/B3: 5.42479
Sterimol/B4: 6.27716	Sterimol/L: 13.7198

Surface and Volume Properties
Accessible surface: 474.264	Positive charged surface: 230.047	Negative charged surface: 244.218	Volume: 238.5
Hydrophobic surface: 285.843	Hydrophilic surface: 188.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.