MMsINC Database Search


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MMsINC code: MMs00016936

Type: Ionized
Formula: C₁₆H₁₂N₅O₇S-

SMILES:

S(=O)(=O)([O-])c1cc([N+](=O)[O-])cc(N=Nc2c(nn(c2O)-c2ccccc2)
C)c1O

InChI:

InChI=1/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28/h2-8,22-23H,1H3,(H,26,27,28)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3718 kcal/mol

Physical Properties
Molecular Weight: 418.366 g/mol	logS: -4.24416	SlogP: 2.81962	Reactive groups: 0

Topological Properties
Globularity: 0.0243329	Sterimol/B1: 2.19732	Sterimol/B2: 2.83607	Sterimol/B3: 4.03425
Sterimol/B4: 8.68621	Sterimol/L: 17.685

Surface and Volume Properties
Accessible surface: 618.742	Positive charged surface: 237.172	Negative charged surface: 381.57	Volume: 328.5
Hydrophobic surface: 376.499	Hydrophilic surface: 242.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 3	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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Parent related molecule:

MMs00016935
ACROSORGANICS-ZINC04261854