MMsINC Database Search


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MMsINC code: MMs03314568

Type: Neutral
Formula: C₁₄H₁₃N₃O₆S

SMILES:

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

InChI:

InChI=1/C14H13N3O6S/c1-15(2)10-3-6-12(7-4-10)24(22,23)14-8-5-11(16(18)19)9-13(14)17(20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.707 kcal/mol

Physical Properties
Molecular Weight: 351.339 g/mol	logS: -4.8573	SlogP: 2.4018	Reactive groups: 0

Topological Properties
Globularity: 0.145909	Sterimol/B1: 3.71673	Sterimol/B2: 3.88086	Sterimol/B3: 4.63508
Sterimol/B4: 5.73883	Sterimol/L: 15.3222

Surface and Volume Properties
Accessible surface: 527.161	Positive charged surface: 257.635	Negative charged surface: 269.526	Volume: 280.25
Hydrophobic surface: 343.979	Hydrophilic surface: 183.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.