MMsINC Database Search


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MMsINC code: MMs02400640

Type: Ionized
Formula: C₁₆H₉N₄O₉S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1cc([N+](=O)[O-])cc([N+](=O)
[O-])c1O)c(O)cc2

InChI:

InChI=1/C16H10N4O9S/c21-14-4-1-8-5-10(30(27,28)29)2-3-11(8)15(14)18-17-12-6-9(19(23)24)7-13(16(12)22)20(25)26/h1-7,21-22H,(H,27,28,29)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1761 kcal/mol

Physical Properties
Molecular Weight: 433.333 g/mol	logS: -6.13371	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.014606	Sterimol/B1: 2.53923	Sterimol/B2: 3.37279	Sterimol/B3: 3.48693
Sterimol/B4: 8.30138	Sterimol/L: 17.0069

Surface and Volume Properties
Accessible surface: 588.04	Positive charged surface: 170.193	Negative charged surface: 408.035	Volume: 322.875
Hydrophobic surface: 267.107	Hydrophilic surface: 320.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02400639
NCID-ZINC04758328