MMsINC Database Search


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MMsINC code: MMs03465896

Type: Neutral
Formula: C₉H₈N₄O₄S

SMILES:

S=C1N(C)C(=O)CN1\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H8N4O4S/c1-11-7(14)5-12(9(11)18)10-4-6-2-3-8(17-6)13(15)16/h2-4H,5H2,1H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5848 kcal/mol

Physical Properties
Molecular Weight: 268.253 g/mol	logS: -4.02366	SlogP: 0.5806	Reactive groups: 0

Topological Properties
Globularity: 0.00936993	Sterimol/B1: 2.51559	Sterimol/B2: 2.52515	Sterimol/B3: 3.86077
Sterimol/B4: 5.08766	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 466.997	Positive charged surface: 226.17	Negative charged surface: 240.827	Volume: 217.375
Hydrophobic surface: 204.616	Hydrophilic surface: 262.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.