MMsINC Database Search


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MMsINC code: MMs02903454

Type: Neutral
Formula: C₁₄H₁₅N₅O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H15N5O4S/c20-19(21)12-4-1-2-5-13(12)24(22,23)18-10-8-17(9-11-18)14-15-6-3-7-16-14/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.915 kcal/mol

Physical Properties
Molecular Weight: 349.371 g/mol	logS: -3.46386	SlogP: 0.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0768777	Sterimol/B1: 3.0284	Sterimol/B2: 3.53993	Sterimol/B3: 3.63721
Sterimol/B4: 6.19145	Sterimol/L: 16.8634

Surface and Volume Properties
Accessible surface: 531.825	Positive charged surface: 332.363	Negative charged surface: 199.462	Volume: 289.875
Hydrophobic surface: 391.771	Hydrophilic surface: 140.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.