MMsINC Database Search


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MMsINC code: MMs00016935

Type: Neutral
Formula: C₁₆H₁₃N₅O₇S

SMILES:

S(O)(=O)(=O)c1cc([N+](=O)[O-])cc(N=Nc2c(nn(c2O)-c2ccccc2)C)c
1O

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)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.803 kcal/mol

Physical Properties
Molecular Weight: 419.374 g/mol	logS: -4.17264	SlogP: 2.59652	Reactive groups: 0

Topological Properties
Globularity: 0.0164922	Sterimol/B1: 2.13397	Sterimol/B2: 2.53094	Sterimol/B3: 3.76005
Sterimol/B4: 9.15369	Sterimol/L: 17.4688

Surface and Volume Properties
Accessible surface: 631.096	Positive charged surface: 286.429	Negative charged surface: 344.667	Volume: 331.875
Hydrophobic surface: 363.984	Hydrophilic surface: 267.112

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

MMs00016936
ACROSORGANICS-ZINC04261854