MMsINC Database Search


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MMsINC code: MMs01403649

Type: Neutral
Formula: C₇H₆N₂O₃S

SMILES:

S1(=O)(=O)NNC(=O)c2c1cccc2

InChI:

InChI=1/C7H6N2O3S/c10-7-5-3-1-2-4-6(5)13(11,12)9-8-7/h1-4,9H,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9372 kcal/mol

Physical Properties
Molecular Weight: 198.202 g/mol	logS: -1.91239	SlogP: -0.3767	Reactive groups: 0

Topological Properties
Globularity: 0.049657	Sterimol/B1: 2.39325	Sterimol/B2: 3.52039	Sterimol/B3: 3.80428
Sterimol/B4: 5.02918	Sterimol/L: 9.57785

Surface and Volume Properties
Accessible surface: 337.026	Positive charged surface: 152.411	Negative charged surface: 184.615	Volume: 151.125
Hydrophobic surface: 157.712	Hydrophilic surface: 179.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.