MMsINC Database Search


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MMsINC code: MMs02205993

Type: Neutral
Formula: C₁₄H₁₀N₆O₆S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c
c1

InChI:

InChI=1/C14H10N6O6S2/c21-19(22)10-7-12(20(23)24)13(16-8-10)17-9-1-3-11(4-2-9)28(25,26)18-14-15-5-6-27-14/h1-8H,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8526 kcal/mol

Physical Properties
Molecular Weight: 422.402 g/mol	logS: -4.77199	SlogP: 2.8989	Reactive groups: 0

Topological Properties
Globularity: 0.105855	Sterimol/B1: 2.45148	Sterimol/B2: 4.2285	Sterimol/B3: 4.55125
Sterimol/B4: 7.39658	Sterimol/L: 16.132

Surface and Volume Properties
Accessible surface: 592.032	Positive charged surface: 255.331	Negative charged surface: 336.701	Volume: 314.25
Hydrophobic surface: 298.051	Hydrophilic surface: 293.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.