MMsINC Database Search


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MMsINC code: MMs02325034

Type: Tautomer
Formula: C₉H₉N₃O₄S

SMILES:

S=C1OC(CN1\N=C/c1oc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C9H9N3O4S/c1-6-5-11(9(17)15-6)10-4-7-2-3-8(16-7)12(13)14/h2-4,6H,5H2,1H3/b10-4-/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.138 kcal/mol

Physical Properties
Molecular Weight: 255.254 g/mol	logS: -4.30515	SlogP: 1.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0988062	Sterimol/B1: 3.27916	Sterimol/B2: 4.74432	Sterimol/B3: 4.88764
Sterimol/B4: 5.16266	Sterimol/L: 11.6247

Surface and Volume Properties
Accessible surface: 418.123	Positive charged surface: 203.322	Negative charged surface: 214.801	Volume: 210.25
Hydrophobic surface: 204.816	Hydrophilic surface: 213.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02325033
NCID-ZINC01693533