MMsINC Database Search


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MMsINC code: MMs02371475

Type: Neutral
Formula: C₁₁H₈N₄O₄S

SMILES:

S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(ccn1)C

InChI:

InChI=1/C11H8N4O4S/c1-7-4-5-12-11(13-7)20-10-3-2-8(14(16)17)6-9(10)15(18)19/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1729 kcal/mol

Physical Properties
Molecular Weight: 292.275 g/mol	logS: -5.62859	SlogP: 2.75262	Reactive groups: 0

Topological Properties
Globularity: 0.11071	Sterimol/B1: 3.65207	Sterimol/B2: 4.0299	Sterimol/B3: 4.25066
Sterimol/B4: 5.12588	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 469.898	Positive charged surface: 201.554	Negative charged surface: 268.344	Volume: 232.5
Hydrophobic surface: 275.26	Hydrophilic surface: 194.638

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.